1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide

C16H19N5O3 — CID 119510745

IUPAC1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2CCCN2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H19N5O3/c1-20-10-14(16(22)18-9-12-3-2-8-17-12)15(19-20)11-4-6-13(7-5-11)21(23)24/h4-7,10,12,17H,2-3,8-9H2,1H3,(H,18,22)
InChIKeyCHVMQQOOVQPWQO-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.48
Rot. Bonds5

About 1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide

1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide (PubChem CID 119510745) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
PubChem CID119510745
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2CCCN2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H19N5O3/c1-20-10-14(16(22)18-9-12-3-2-8-17-12)15(19-20)11-4-6-13(7-5-11)21(23)24/h4-7,10,12,17H,2-3,8-9H2,1H3,(H,18,22)
InChIKeyCHVMQQOOVQPWQO-UHFFFAOYSA-N
XLogP1.48
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
CID 119460752
1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 119386681
2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62539858
4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229999
2-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 55084672
1-(4-methylphenyl)-3-phenyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 126775451
1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119415023
1-ethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide
CID 62541107
1-methyl-3-(4-nitrophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide
CID 86884580
3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62540214
5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-indazole-3-carboxamide
CID 119510662
1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 86904211

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide (CID 119510745) is 1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)NCC2CCCN2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is CHVMQQOOVQPWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-20-10-14(16(22)18-9-12-3-2-8-17-12)15(19-20)11-4-6-13(7-5-11)21(23)24/h4-7,10,12,17H,2-3,8-9H2,1H3,(H,18,22).
What are the key properties of 1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide?
1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 119510745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).