N-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide

C20H23N7O4 — CID 19562331

IUPACN-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCc1nn(CC(C)C(=O)Nc2ccc(NC(=O)c3ccn(C)n3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N7O4/c1-12(11-26-14(3)18(27(30)31)13(2)23-26)19(28)21-15-5-7-16(8-6-15)22-20(29)17-9-10-25(4)24-17/h5-10,12H,11H2,1-4H3,(H,21,28)(H,22,29)
InChIKeyYYIIPVVQXNYHPQ-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.67
Rot. Bonds7

About N-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide

N-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 19562331) has the molecular formula C20H23N7O4 and a molecular weight of 425.45 g/mol. Its IUPAC name is N-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID19562331
Molecular FormulaC20H23N7O4
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC NameN-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCc1nn(CC(C)C(=O)Nc2ccc(NC(=O)c3ccn(C)n3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N7O4/c1-12(11-26-14(3)18(27(30)31)13(2)23-26)19(28)21-15-5-7-16(8-6-15)22-20(29)17-9-10-25(4)24-17/h5-10,12H,11H2,1-4H3,(H,21,28)(H,22,29)
InChIKeyYYIIPVVQXNYHPQ-UHFFFAOYSA-N
XLogP2.67
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.67
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

N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19515848
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide
CID 19562274
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-ethyl-5-methylpyrazol-4-yl)-2-methylpropanamide
CID 19562300
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 19562131
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-fluorophenyl)-2-methylpropanamide
CID 4865180
N-(5-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562110
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide
CID 19264817
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methylpropanamide
CID 19562367
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 4866503
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluoro-2-methylphenyl)-2-methylpropanamide
CID 4865264
ethyl 5-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]-1-methylpyrazole-4-carboxylate
CID 19562329
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxy-2-nitrophenyl)-2-methylpropanamide
CID 19562125

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide (CID 19562331) is N-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide is Cc1nn(CC(C)C(=O)Nc2ccc(NC(=O)c3ccn(C)n3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is YYIIPVVQXNYHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O4/c1-12(11-26-14(3)18(27(30)31)13(2)23-26)19(28)21-15-5-7-16(8-6-15)22-20(29)17-9-10-25(4)24-17/h5-10,12H,11H2,1-4H3,(H,21,28)(H,22,29).
What are the key properties of N-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
N-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 425.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19562331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).