N-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide

C12H13N5O — CID 22267617

IUPACN-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N=C(N)N)cnn1-c1ccccc1
InChIInChI=1S/C12H13N5O/c1-8-10(11(18)16-12(13)14)7-15-17(8)9-5-3-2-4-6-9/h2-7H,1H3,(H4,13,14,16,18)
InChIKeyIAOYHHXUFPDNCZ-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.59
Rot. Bonds2

About N-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide

N-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 22267617) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID22267617
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC NameN-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N=C(N)N)cnn1-c1ccccc1
InChIInChI=1S/C12H13N5O/c1-8-10(11(18)16-12(13)14)7-15-17(8)9-5-3-2-4-6-9/h2-7H,1H3,(H4,13,14,16,18)
InChIKeyIAOYHHXUFPDNCZ-UHFFFAOYSA-N
XLogP0.59
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.59
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-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)ethanone
CID 607923
1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide
CID 2776448
N4-(4-fluorophenyl)-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
CID 2808002
5-Amino-1-phenyl-4-pyrazolecarboxamide
CID 1802
5-Methyl-1-phenylpyrazole-4-carboxylic acid
CID 145221
5-methyl-N,1-diphenylpyrazole-4-carboxamide
CID 827598
N-(2,4-difluorophenyl)-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
CID 2811411
6-methyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135401776
1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
CID 80207
7-phenyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one
CID 135423160
5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 832949
N-(3,4-dimethylphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850328

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide (CID 22267617) is N-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide is Cc1c(C(=O)N=C(N)N)cnn1-c1ccccc1.
What is the InChIKey of N-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is IAOYHHXUFPDNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-8-10(11(18)16-12(13)14)7-15-17(8)9-5-3-2-4-6-9/h2-7H,1H3,(H4,13,14,16,18).
What are the key properties of N-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide?
N-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 243.27 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 22267617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).