N-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide

C18H17N5O6 — CID 19398087

IUPACN-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(C(=O)Nc2cnn(C)c2C(=O)NCc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O6/c1-22-16(18(25)19-9-12-4-3-7-29-12)13(10-20-22)21-17(24)11-5-6-15(28-2)14(8-11)23(26)27/h3-8,10H,9H2,1-2H3,(H,19,25)(H,21,24)
InChIKeyXYEKZFGBVUSIBV-UHFFFAOYSA-N
MW399.36 g/mol
LogP2.11
Rot. Bonds7

About N-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide

N-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide (PubChem CID 19398087) has the molecular formula C18H17N5O6 and a molecular weight of 399.36 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide
PubChem CID19398087
Molecular FormulaC18H17N5O6
Molecular Weight399.36 g/mol
Exact Mass399.12
IUPAC NameN-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(C(=O)Nc2cnn(C)c2C(=O)NCc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O6/c1-22-16(18(25)19-9-12-4-3-7-29-12)13(10-20-22)21-17(24)11-5-6-15(28-2)14(8-11)23(26)27/h3-8,10H,9H2,1-2H3,(H,19,25)(H,21,24)
InChIKeyXYEKZFGBVUSIBV-UHFFFAOYSA-N
XLogP2.11
TPSA141.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[5-(furan-2-ylmethylcarbamoyl)-1-methylpyrazol-4-yl]carbamoyl]benzoate
CID 19398212
N-(furan-2-ylmethyl)-1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxamide
CID 19398092
4-[[5-(furan-2-ylmethylcarbamoyl)-1-methylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500316
4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide
CID 46371194
4-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide
CID 19398057
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381956
2-[4-[[5-(furan-2-ylmethylcarbamoyl)-1-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504711
N-(furan-2-ylmethyl)-1-methyl-4-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide
CID 19398075
1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19336772
4-[(3,4-dimethoxybenzoyl)amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400329
4-N-(2,5-dimethoxyphenyl)-1-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109046619
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxylate
CID 19342342

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide (CID 19398087) is N-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide is COc1ccc(C(=O)Nc2cnn(C)c2C(=O)NCc2ccco2)cc1[N+](=O)[O-].
What is the InChIKey of N-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide?
The InChIKey is XYEKZFGBVUSIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O6/c1-22-16(18(25)19-9-12-4-3-7-29-12)13(10-20-22)21-17(24)11-5-6-15(28-2)14(8-11)23(26)27/h3-8,10H,9H2,1-2H3,(H,19,25)(H,21,24).
What are the key properties of N-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide?
N-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide has a molecular weight of 399.36 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19398087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).