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

C18H19N7O4 — CID 19515848

IUPACN-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCc1nn(CC(=O)Nc2ccc(NC(=O)c3ccn(C)n3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N7O4/c1-11-17(25(28)29)12(2)24(21-11)10-16(26)19-13-4-6-14(7-5-13)20-18(27)15-8-9-23(3)22-15/h4-9H,10H2,1-3H3,(H,19,26)(H,20,27)
InChIKeyMOHKIGXDWPJWHW-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.03
Rot. Bonds6

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

N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 19515848) has the molecular formula C18H19N7O4 and a molecular weight of 397.40 g/mol. Its IUPAC name is N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID19515848
Molecular FormulaC18H19N7O4
Molecular Weight397.40 g/mol
Exact Mass397.15
IUPAC NameN-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCc1nn(CC(=O)Nc2ccc(NC(=O)c3ccn(C)n3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N7O4/c1-11-17(25(28)29)12(2)24(21-11)10-16(26)19-13-4-6-14(7-5-13)20-18(27)15-8-9-23(3)22-15/h4-9H,10H2,1-3H3,(H,19,26)(H,20,27)
InChIKeyMOHKIGXDWPJWHW-UHFFFAOYSA-N
XLogP2.03
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.03
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-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19562331
4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 4826248
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32604098
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
1-methyl-N-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]pyrazole-3-carboxamide
CID 19516097
2-chloro-5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N-methylbenzamide
CID 55991246
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805815
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2425463
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide
CID 19264817
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805380
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(2-methoxyphenoxy)phenyl]acetamide
CID 42009753
N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19395788

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide (CID 19515848) is N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide is Cc1nn(CC(=O)Nc2ccc(NC(=O)c3ccn(C)n3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is MOHKIGXDWPJWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O4/c1-11-17(25(28)29)12(2)24(21-11)10-16(26)19-13-4-6-14(7-5-13)20-18(27)15-8-9-23(3)22-15/h4-9H,10H2,1-3H3,(H,19,26)(H,20,27).
What are the key properties of N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19515848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).