1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride

C14H14Cl3N5O3 — CID 119451296

IUPAC1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNC1)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C14H13Cl2N5O3.ClH/c15-10-5-9(21(23)24)6-11(16)13(10)20-4-2-12(19-20)14(22)18-8-1-3-17-7-8;/h2,4-6,8,17H,1,3,7H2,(H,18,22);1H
InChIKeyFVIIWRZHHIFHNE-UHFFFAOYSA-N
MW406.66 g/mol
LogP2.60
Rot. Bonds4

About 1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride

1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride (PubChem CID 119451296) has the molecular formula C14H14Cl3N5O3 and a molecular weight of 406.66 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
PubChem CID119451296
Molecular FormulaC14H14Cl3N5O3
Molecular Weight406.66 g/mol
Exact Mass405.02
IUPAC Name1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNC1)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C14H13Cl2N5O3.ClH/c15-10-5-9(21(23)24)6-11(16)13(10)20-4-2-12(19-20)14(22)18-8-1-3-17-7-8;/h2,4-6,8,17H,1,3,7H2,(H,18,22);1H
InChIKeyFVIIWRZHHIFHNE-UHFFFAOYSA-N
XLogP2.60
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.66
LogP ≤ 52.60
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-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide
CID 120573386
1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
CID 119431265
1-(3,4-dichlorophenyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride
CID 119387434
1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone
CID 119415865
N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119496642
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
4-nitro-N-[(3R)-pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
CID 79689166
N-(2-methylpiperidin-4-yl)-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 120599281
1-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazole-3-carboxamide
CID 103120955
1-phenyl-N-piperidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119429116
1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119453027

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride (CID 119451296) is 1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride is Cl.O=C(NC1CCNC1)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride?
The InChIKey is FVIIWRZHHIFHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N5O3.ClH/c15-10-5-9(21(23)24)6-11(16)13(10)20-4-2-12(19-20)14(22)18-8-1-3-17-7-8;/h2,4-6,8,17H,1,3,7H2,(H,18,22);1H.
What are the key properties of 1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride?
1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride has a molecular weight of 406.66 g/mol, XLogP of 2.60, 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-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119451296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).