7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C44H40F2N11O11+ — CID 157204516

IUPAC7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESC.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)n2ncc([N+](=O)[O-])c2n1.Cc1cc(CNC(=O)c2cc(C(=O)O)nc3c([N+](=O)[O-])c[nH][n+]23)ccc1F
InChIInChI=1S/C27H23FN6O6.C16H12FN5O5.CH4/c1-14-9-15(3-7-19(14)28)12-29-26(36)22-11-21(31-24-23(34(38)39)13-30-33(22)24)25(35)32-20-8-5-16-10-17(27(37)40-2)4-6-18(16)20;1-8-4-9(2-3-10(8)17)6-18-15(23)12-5-11(16(24)25)20-14-13(22(26)27)7-19-21(12)14;/h3-4,6-7,9-11,13,20H,5,8,12H2,1-2H3,(H,29,36)(H,32,35);2-5,7H,6H2,1H3,(H2,18,23,24,25);1H4/p+1/t20-;;/m0../s1
InChIKeyNIGPGBDQHVHKMW-FJSYBICCSA-O
MW936.87 g/mol
LogP4.99
Rot. Bonds12

About 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 157204516) has the molecular formula C44H40F2N11O11+ and a molecular weight of 936.87 g/mol. Its IUPAC name is 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID157204516
Molecular FormulaC44H40F2N11O11+
Molecular Weight936.87 g/mol
Exact Mass936.29
IUPAC Name7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESC.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)n2ncc([N+](=O)[O-])c2n1.Cc1cc(CNC(=O)c2cc(C(=O)O)nc3c([N+](=O)[O-])c[nH][n+]23)ccc1F
InChIInChI=1S/C27H23FN6O6.C16H12FN5O5.CH4/c1-14-9-15(3-7-19(14)28)12-29-26(36)22-11-21(31-24-23(34(38)39)13-30-33(22)24)25(35)32-20-8-5-16-10-17(27(37)40-2)4-6-18(16)20;1-8-4-9(2-3-10(8)17)6-18-15(23)12-5-11(16(24)25)20-14-13(22(26)27)7-19-21(12)14;/h3-4,6-7,9-11,13,20H,5,8,12H2,1-2H3,(H,29,36)(H,32,35);2-5,7H,6H2,1H3,(H2,18,23,24,25);1H4/p+1/t20-;;/m0../s1
InChIKeyNIGPGBDQHVHKMW-FJSYBICCSA-O
XLogP4.99
TPSA300.15 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.87
LogP ≤ 54.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(4-methoxycarbonylphenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58916590
methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 58916591
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58916596
methyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-[(2-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 58916602
tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 58916619
tert-butyl (1S)-1-[[3-benzamido-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 58916637
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58916646
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(1H-pyrazol-5-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58916664
(1S)-1-[[3-benzamido-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58916714
3-fluoro-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59254380
3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59460579
methyl (1R,2R)-1-[[3-fluoro-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 59460740

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 157204516) is 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is C.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)n2ncc([N+](=O)[O-])c2n1.Cc1cc(CNC(=O)c2cc(C(=O)O)nc3c([N+](=O)[O-])c[nH][n+]23)ccc1F.
What is the InChIKey of 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is NIGPGBDQHVHKMW-FJSYBICCSA-O. The full InChI is InChI=1S/C27H23FN6O6.C16H12FN5O5.CH4/c1-14-9-15(3-7-19(14)28)12-29-26(36)22-11-21(31-24-23(34(38)39)13-30-33(22)24)25(35)32-20-8-5-16-10-17(27(37)40-2)4-6-18(16)20;1-8-4-9(2-3-10(8)17)6-18-15(23)12-5-11(16(24)25)20-14-13(22(26)27)7-19-21(12)14;/h3-4,6-7,9-11,13,20H,5,8,12H2,1-2H3,(H,29,36)(H,32,35);2-5,7H,6H2,1H3,(H2,18,23,24,25);1H4/p+1/t20-;;/m0../s1.
What are the key properties of 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 936.87 g/mol, XLogP of 4.99, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-carboxylic acid;methane;methyl (1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-nitropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 157204516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).