N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide

C18H19N7O5 — CID 19528369

IUPACN-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCOc1nn(C(C)C(=O)Nc2cccc(NC(=O)c3ccn(C)n3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N7O5/c1-11(24-10-15(25(28)29)18(22-24)30-3)16(26)19-12-5-4-6-13(9-12)20-17(27)14-7-8-23(2)21-14/h4-11H,1-3H3,(H,19,26)(H,20,27)
InChIKeyCVFGGRHDZJMUNJ-UHFFFAOYSA-N
MW413.39 g/mol
LogP1.99
Rot. Bonds7

About N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide

N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 19528369) has the molecular formula C18H19N7O5 and a molecular weight of 413.39 g/mol. Its IUPAC name is N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID19528369
Molecular FormulaC18H19N7O5
Molecular Weight413.39 g/mol
Exact Mass413.14
IUPAC NameN-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCOc1nn(C(C)C(=O)Nc2cccc(NC(=O)c3ccn(C)n3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N7O5/c1-11(24-10-15(25(28)29)18(22-24)30-3)16(26)19-12-5-4-6-13(9-12)20-17(27)14-7-8-23(2)21-14/h4-11H,1-3H3,(H,19,26)(H,20,27)
InChIKeyCVFGGRHDZJMUNJ-UHFFFAOYSA-N
XLogP1.99
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528260
1-methyl-N-[3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 19479707
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19528274
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528373
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528241
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528129
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528404
3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6859512
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(1-phenylethyl)propanamide
CID 19528180
N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19567929
N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528150
1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide
CID 19266046

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide (CID 19528369) is N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide is COc1nn(C(C)C(=O)Nc2cccc(NC(=O)c3ccn(C)n3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is CVFGGRHDZJMUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O5/c1-11(24-10-15(25(28)29)18(22-24)30-3)16(26)19-12-5-4-6-13(9-12)20-17(27)14-7-8-23(2)21-14/h4-11H,1-3H3,(H,19,26)(H,20,27).
What are the key properties of N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide?
N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 413.39 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19528369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).