N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide

C12H11Cl2N5O — CID 22267735

IUPACN-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N=C(N)N)cnn1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H11Cl2N5O/c1-6-10(11(20)18-12(15)16)5-17-19(6)9-3-7(13)2-8(14)4-9/h2-5H,1H3,(H4,15,16,18,20)
InChIKeyRTUPGTCNQTZUKY-UHFFFAOYSA-N
MW312.16 g/mol
LogP1.90
Rot. Bonds2

About N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide

N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide (PubChem CID 22267735) has the molecular formula C12H11Cl2N5O and a molecular weight of 312.16 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide
PubChem CID22267735
Molecular FormulaC12H11Cl2N5O
Molecular Weight312.16 g/mol
Exact Mass311.03
IUPAC NameN-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N=C(N)N)cnn1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H11Cl2N5O/c1-6-10(11(20)18-12(15)16)5-17-19(6)9-3-7(13)2-8(14)4-9/h2-5H,1H3,(H4,15,16,18,20)
InChIKeyRTUPGTCNQTZUKY-UHFFFAOYSA-N
XLogP1.90
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 51.90
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

1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 22267986
methyl 5-carbamoyl-1-(3,5-dichlorophenyl)pyrazole-4-carboxylate
CID 14421313
1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide
CID 22267704
1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl chloride
CID 2776128
2-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propan-2-ol
CID 82528188
N-(diaminomethylidene)-5-methyl-1-(2-oxo-1H-quinolin-5-yl)pyrazole-4-carboxamide
CID 118753023
1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide
CID 82528276
3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid
CID 82528185
1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride
CID 146027848
1-(4-carbamoylphenyl)-5-methylpyrazole-4-carbonyl chloride
CID 121003901
5-chloro-2-(3,5-dichlorophenyl)-1,2,4-triazin-3-one
CID 15434936
2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone
CID 89182938

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide (CID 22267735) is N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)N=C(N)N)cnn1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is RTUPGTCNQTZUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N5O/c1-6-10(11(20)18-12(15)16)5-17-19(6)9-3-7(13)2-8(14)4-9/h2-5H,1H3,(H4,15,16,18,20).
What are the key properties of N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide?
N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 312.16 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 22267735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).