1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride

C14H16Cl3N5O3 — CID 119431265

IUPAC1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1.Cl
InChIInChI=1S/C14H15Cl2N5O3.ClH/c1-17-4-2-5-18-14(22)12-3-6-20(19-12)13-10(15)7-9(21(23)24)8-11(13)16;/h3,6-8,17H,2,4-5H2,1H3,(H,18,22);1H
InChIKeyBRPQCLFDZWFBLO-UHFFFAOYSA-N
MW408.67 g/mol
LogP2.85
Rot. Bonds7

About 1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride

1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride (PubChem CID 119431265) has the molecular formula C14H16Cl3N5O3 and a molecular weight of 408.67 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
PubChem CID119431265
Molecular FormulaC14H16Cl3N5O3
Molecular Weight408.67 g/mol
Exact Mass407.03
IUPAC Name1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1.Cl
InChIInChI=1S/C14H15Cl2N5O3.ClH/c1-17-4-2-5-18-14(22)12-3-6-20(19-12)13-10(15)7-9(21(23)24)8-11(13)16;/h3,6-8,17H,2,4-5H2,1H3,(H,18,22);1H
InChIKeyBRPQCLFDZWFBLO-UHFFFAOYSA-N
XLogP2.85
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.67
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119451296
1-(3-bromophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
CID 119434260
1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide
CID 120573386
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63952807
2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
CID 114046917
N-[2-(ethylamino)ethyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119507489
1-(2-methoxy-5-methylphenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide
CID 119430412

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride (CID 119431265) is 1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride is CNCCCNC(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1.Cl.
What is the InChIKey of 1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride?
The InChIKey is BRPQCLFDZWFBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5O3.ClH/c1-17-4-2-5-18-14(22)12-3-6-20(19-12)13-10(15)7-9(21(23)24)8-11(13)16;/h3,6-8,17H,2,4-5H2,1H3,(H,18,22);1H.
What are the key properties of 1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride?
1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride has a molecular weight of 408.67 g/mol, XLogP of 2.85, 7 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-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119431265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).