N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride

C14H16Cl3N5O3 — CID 119496642

IUPACN-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
SMILESCC(N)CCNC(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1.Cl
InChIInChI=1S/C14H15Cl2N5O3.ClH/c1-8(17)2-4-18-14(22)12-3-5-20(19-12)13-10(15)6-9(21(23)24)7-11(13)16;/h3,5-8H,2,4,17H2,1H3,(H,18,22);1H
InChIKeyXOQWDSOALSGJEF-UHFFFAOYSA-N
MW408.67 g/mol
LogP2.98
Rot. Bonds6

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

N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride (PubChem CID 119496642) has the molecular formula C14H16Cl3N5O3 and a molecular weight of 408.67 g/mol. Its IUPAC name is N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
PubChem CID119496642
Molecular FormulaC14H16Cl3N5O3
Molecular Weight408.67 g/mol
Exact Mass407.03
IUPAC NameN-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
SMILESCC(N)CCNC(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1.Cl
InChIInChI=1S/C14H15Cl2N5O3.ClH/c1-8(17)2-4-18-14(22)12-3-5-20(19-12)13-10(15)6-9(21(23)24)7-11(13)16;/h3,5-8H,2,4,17H2,1H3,(H,18,22);1H
InChIKeyXOQWDSOALSGJEF-UHFFFAOYSA-N
XLogP2.98
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.67
LogP ≤ 52.98
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-[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
1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119451296
N-(3-aminobutyl)-1-(3-bromophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119499693
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249
1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63952807
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130
1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide
CID 120573386
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 43501192
N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119499639

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride (CID 119496642) is N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride is CC(N)CCNC(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1.Cl.
What is the InChIKey of N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride?
The InChIKey is XOQWDSOALSGJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5O3.ClH/c1-8(17)2-4-18-14(22)12-3-5-20(19-12)13-10(15)6-9(21(23)24)7-11(13)16;/h3,5-8H,2,4,17H2,1H3,(H,18,22);1H.
What are the key properties of N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride?
N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride has a molecular weight of 408.67 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119496642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).