1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide

C13H15N5O — CID 22267704

IUPAC1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N=C(N)N)cnn1Cc1ccccc1
InChIInChI=1S/C13H15N5O/c1-9-11(12(19)17-13(14)15)7-16-18(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H4,14,15,17,19)
InChIKeySILCKCMUWXXFSL-UHFFFAOYSA-N
MW257.30 g/mol
LogP0.65
Rot. Bonds3

About 1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide

1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide (PubChem CID 22267704) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide
PubChem CID22267704
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N=C(N)N)cnn1Cc1ccccc1
InChIInChI=1S/C13H15N5O/c1-9-11(12(19)17-13(14)15)7-16-18(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H4,14,15,17,19)
InChIKeySILCKCMUWXXFSL-UHFFFAOYSA-N
XLogP0.65
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 50.65
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-[1-(1-benzyl-5-methylpyrazol-4-yl)ethylidene]hydroxylamine
CID 131135178
N-(2-amino-2-methylpropyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119629878
2-[(1-benzyl-5-methylpyrazole-4-carbonyl)-methylamino]acetic acid
CID 119171995
1-benzyl-N-[2-(ethylamino)ethyl]-5-methylpyrazole-4-carboxamide
CID 119508720
1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 22267986
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119643220
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119643219
N-(1-aminopropan-2-yl)-1-benzyl-N,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119584582
N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119498889
4-[4-(1-benzyl-5-methylpyrazole-4-carbonyl)piperazin-1-yl]benzamide
CID 86969204
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid
CID 119191117

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide (CID 22267704) is 1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)N=C(N)N)cnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide?
The InChIKey is SILCKCMUWXXFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-9-11(12(19)17-13(14)15)7-16-18(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H4,14,15,17,19).
What are the key properties of 1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide?
1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide has a molecular weight of 257.30 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 22267704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).