4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid

C24H21FN5O4P — CID 143588654

IUPAC4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(P)c(F)c3)nc3ccnn23)ccc1C(=O)O
InChIInChI=1S/C24H21FN5O4P/c1-13-8-14(2-4-16(13)24(33)34)11-27-23(32)19-10-18(29-21-6-7-28-30(19)21)22(31)26-12-15-3-5-20(35)17(25)9-15/h2-10H,11-12,35H2,1H3,(H,26,31)(H,27,32)(H,33,34)
InChIKeyMKOVAYOVPHRXSR-UHFFFAOYSA-N
MW493.44 g/mol
LogP2.24
Rot. Bonds7

About 4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid

4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 143588654) has the molecular formula C24H21FN5O4P and a molecular weight of 493.44 g/mol. Its IUPAC name is 4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
PubChem CID143588654
Molecular FormulaC24H21FN5O4P
Molecular Weight493.44 g/mol
Exact Mass493.13
IUPAC Name4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(P)c(F)c3)nc3ccnn23)ccc1C(=O)O
InChIInChI=1S/C24H21FN5O4P/c1-13-8-14(2-4-16(13)24(33)34)11-27-23(32)19-10-18(29-21-6-7-28-30(19)21)22(31)26-12-15-3-5-20(35)17(25)9-15/h2-10H,11-12,35H2,1H3,(H,26,31)(H,27,32)(H,33,34)
InChIKeyMKOVAYOVPHRXSR-UHFFFAOYSA-N
XLogP2.24
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 91178075
2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid
CID 59462863
7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461363
N-[(3,4-difluorophenyl)methyl]-7-(hydroxymethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 143588726
methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59460882
(1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001168
dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 158473485
(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]-methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 70319039
5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90908407
7-N-[(2-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461521
7-N-[(3-acetyl-4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462813
4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59462917

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid (CID 143588654) is 4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(P)c(F)c3)nc3ccnn23)ccc1C(=O)O.
What is the InChIKey of 4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
The InChIKey is MKOVAYOVPHRXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN5O4P/c1-13-8-14(2-4-16(13)24(33)34)11-27-23(32)19-10-18(29-21-6-7-28-30(19)21)22(31)26-12-15-3-5-20(35)17(25)9-15/h2-10H,11-12,35H2,1H3,(H,26,31)(H,27,32)(H,33,34).
What are the key properties of 4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid?
4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 493.44 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 143588654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).