1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride

C12H13Cl2N5O — CID 22267986

IUPAC1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)N=C(N)N)cnn1-c1ccccc1Cl.Cl
InChIInChI=1S/C12H12ClN5O.ClH/c1-7-8(11(19)17-12(14)15)6-16-18(7)10-5-3-2-4-9(10)13;/h2-6H,1H3,(H4,14,15,17,19);1H
InChIKeyMMYFAYNOYRGBPP-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.67
Rot. Bonds2

About 1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride

1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride (PubChem CID 22267986) has the molecular formula C12H13Cl2N5O and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride
PubChem CID22267986
Molecular FormulaC12H13Cl2N5O
Molecular Weight314.18 g/mol
Exact Mass313.05
IUPAC Name1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)N=C(N)N)cnn1-c1ccccc1Cl.Cl
InChIInChI=1S/C12H12ClN5O.ClH/c1-7-8(11(19)17-12(14)15)6-16-18(7)10-5-3-2-4-9(10)13;/h2-6H,1H3,(H4,14,15,17,19);1H
InChIKeyMMYFAYNOYRGBPP-UHFFFAOYSA-N
XLogP1.67
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide
CID 22267735
N-(diaminomethylidene)-5-methyl-1-(2-oxo-1H-quinolin-5-yl)pyrazole-4-carboxamide
CID 118753023
1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide
CID 22267704
[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561305
1-(2-chlorophenyl)-5-methyl-N-(2,4,6-trimethylphenyl)pyrazole-4-carboxamide
CID 99122312
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846
[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone
CID 124690290
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone
CID 124691927
[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 111758263
1-(2-chlorophenyl)-5-methyl-N-(thian-4-yl)pyrazole-4-carboxamide
CID 56788134
1-(2-chlorophenyl)-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 42818120
1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
CID 71255447

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride (CID 22267986) is 1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride is Cc1c(C(=O)N=C(N)N)cnn1-c1ccccc1Cl.Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is MMYFAYNOYRGBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O.ClH/c1-7-8(11(19)17-12(14)15)6-16-18(7)10-5-3-2-4-9(10)13;/h2-6H,1H3,(H4,14,15,17,19);1H.
What are the key properties of 1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride?
1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 314.18 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 22267986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).