1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride

C16H20ClN5O3 — CID 119386681

IUPAC1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCl.Cn1cc(C(=O)NC2CCNCC2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H19N5O3.ClH/c1-20-10-14(16(22)18-12-6-8-17-9-7-12)15(19-20)11-2-4-13(5-3-11)21(23)24;/h2-5,10,12,17H,6-9H2,1H3,(H,18,22);1H
InChIKeyAVDHKSMTZOELIA-UHFFFAOYSA-N
MW365.82 g/mol
LogP1.90
Rot. Bonds4

About 1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride

1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (PubChem CID 119386681) has the molecular formula C16H20ClN5O3 and a molecular weight of 365.82 g/mol. Its IUPAC name is 1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
PubChem CID119386681
Molecular FormulaC16H20ClN5O3
Molecular Weight365.82 g/mol
Exact Mass365.13
IUPAC Name1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCl.Cn1cc(C(=O)NC2CCNCC2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H19N5O3.ClH/c1-20-10-14(16(22)18-12-6-8-17-9-7-12)15(19-20)11-2-4-13(5-3-11)21(23)24;/h2-5,10,12,17H,6-9H2,1H3,(H,18,22);1H
InChIKeyAVDHKSMTZOELIA-UHFFFAOYSA-N
XLogP1.90
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 51.90
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

4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229999
cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677078
1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119510745
1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
CID 119460752
3-(2-chlorophenyl)-1-methyl-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 119390437
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995584
1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119415023
N-cyclopropyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 71824219
2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386306
1-benzyl-3-(4-methoxyphenyl)-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119449675
1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967804
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-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (CID 119386681) is 1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride is Cl.Cn1cc(C(=O)NC2CCNCC2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is AVDHKSMTZOELIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3.ClH/c1-20-10-14(16(22)18-12-6-8-17-9-7-12)15(19-20)11-2-4-13(5-3-11)21(23)24;/h2-5,10,12,17H,6-9H2,1H3,(H,18,22);1H.
What are the key properties of 1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 365.82 g/mol, XLogP of 1.90, 4 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-4-ylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119386681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).