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

C17H21N5O3 — CID 119460752

IUPAC1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2CCCNC2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H21N5O3/c1-21-11-15(17(23)19-10-12-3-2-8-18-9-12)16(20-21)13-4-6-14(7-5-13)22(24)25/h4-7,11-12,18H,2-3,8-10H2,1H3,(H,19,23)
InChIKeyRFUDZHQKLFIKGT-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.72
Rot. Bonds5

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

1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide (PubChem CID 119460752) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
PubChem CID119460752
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2CCCNC2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H21N5O3/c1-21-11-15(17(23)19-10-12-3-2-8-18-9-12)16(20-21)13-4-6-14(7-5-13)22(24)25/h4-7,11-12,18H,2-3,8-10H2,1H3,(H,19,23)
InChIKeyRFUDZHQKLFIKGT-UHFFFAOYSA-N
XLogP1.72
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.72
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-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119510745
1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 119386681
2-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464316
1,3-dimethyl-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119460247
2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462651
2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463599
2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464595
1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119415023
4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229999
4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564436
5-chloro-2-methyl-N-(piperidin-3-ylmethyl)benzamide
CID 82883859
5-nitro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 119461374

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide (CID 119460752) is 1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)NCC2CCCNC2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is RFUDZHQKLFIKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-21-11-15(17(23)19-10-12-3-2-8-18-9-12)16(20-21)13-4-6-14(7-5-13)22(24)25/h4-7,11-12,18H,2-3,8-10H2,1H3,(H,19,23).
What are the key properties of 1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide?
1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 1.72, 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-(piperidin-3-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 119460752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).