1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide

C16H17Cl2N5O3 — CID 120573386

IUPAC1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide
SMILESCC1NCCCC1NC(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C16H17Cl2N5O3/c1-9-13(3-2-5-19-9)20-16(24)14-4-6-22(21-14)15-11(17)7-10(23(25)26)8-12(15)18/h4,6-9,13,19H,2-3,5H2,1H3,(H,20,24)
InChIKeyYJFDGNQWKXYYAV-UHFFFAOYSA-N
MW398.25 g/mol
LogP2.96
Rot. Bonds4

About 1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide

1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide (PubChem CID 120573386) has the molecular formula C16H17Cl2N5O3 and a molecular weight of 398.25 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide
PubChem CID120573386
Molecular FormulaC16H17Cl2N5O3
Molecular Weight398.25 g/mol
Exact Mass397.07
IUPAC Name1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide
SMILESCC1NCCCC1NC(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C16H17Cl2N5O3/c1-9-13(3-2-5-19-9)20-16(24)14-4-6-22(21-14)15-11(17)7-10(23(25)26)8-12(15)18/h4,6-9,13,19H,2-3,5H2,1H3,(H,20,24)
InChIKeyYJFDGNQWKXYYAV-UHFFFAOYSA-N
XLogP2.96
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.96
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-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119451296
2-methyl-N-(2-methylpiperidin-3-yl)-4-nitrobenzamide
CID 114694987
2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide
CID 114694983
N-(2-methylpiperidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 120573393
[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471355
2-methyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide;hydrochloride
CID 120577307
1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone
CID 119415865
2-methyl-N-(2-methylpiperidin-3-yl)-5-nitropyridine-3-carboxamide
CID 120574886
1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
CID 119431265
1-(2,6-dichloro-4-nitrophenyl)-N-[2-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
CID 120826708
1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide
CID 120650047
N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119496642

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide (CID 120573386) is 1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide is CC1NCCCC1NC(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide?
The InChIKey is YJFDGNQWKXYYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O3/c1-9-13(3-2-5-19-9)20-16(24)14-4-6-22(21-14)15-11(17)7-10(23(25)26)8-12(15)18/h4,6-9,13,19H,2-3,5H2,1H3,(H,20,24).
What are the key properties of 1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide?
1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide has a molecular weight of 398.25 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 120573386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).