1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride

C13H15ClN8O — CID 146027848

IUPAC1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride
SMILESCCc1c(C(=O)N=C(N)N)cnn1-c1ccc2n[nH]nc2c1.Cl
InChIInChI=1S/C13H14N8O.ClH/c1-2-11-8(12(22)17-13(14)15)6-16-21(11)7-3-4-9-10(5-7)19-20-18-9;/h3-6H,2H2,1H3,(H,18,19,20)(H4,14,15,17,22);1H
InChIKeyCKZRIKBBCJYSJC-UHFFFAOYSA-N
MW334.77 g/mol
LogP0.54
Rot. Bonds3

About 1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride

1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride (PubChem CID 146027848) has the molecular formula C13H15ClN8O and a molecular weight of 334.77 g/mol. Its IUPAC name is 1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride
PubChem CID146027848
Molecular FormulaC13H15ClN8O
Molecular Weight334.77 g/mol
Exact Mass334.11
IUPAC Name1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride
SMILESCCc1c(C(=O)N=C(N)N)cnn1-c1ccc2n[nH]nc2c1.Cl
InChIInChI=1S/C13H14N8O.ClH/c1-2-11-8(12(22)17-13(14)15)6-16-21(11)7-3-4-9-10(5-7)19-20-18-9;/h3-6H,2H2,1H3,(H,18,19,20)(H4,14,15,17,22);1H
InChIKeyCKZRIKBBCJYSJC-UHFFFAOYSA-N
XLogP0.54
TPSA140.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride
CID 22267916
N-(diaminomethylidene)-5-ethyl-1-quinolin-5-ylpyrazole-4-carboxamide
CID 22267831
1-(4-aminophenyl)-5-ethylpyrazole-4-carboxamide
CID 39869839
5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide
CID 70065674
1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid
CID 82361138
N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide
CID 22267735
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 56815923
1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 22267986
[4-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 51133320
(3,5-dimethylpiperidin-1-yl)-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]methanone
CID 46589101
1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
CID 82361143
N-[(2S)-1-aminopropan-2-yl]-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide;hydrochloride
CID 120506558

Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride (CID 146027848) is 1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride is CCc1c(C(=O)N=C(N)N)cnn1-c1ccc2n[nH]nc2c1.Cl.
What is the InChIKey of 1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is CKZRIKBBCJYSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O.ClH/c1-2-11-8(12(22)17-13(14)15)6-16-21(11)7-3-4-9-10(5-7)19-20-18-9;/h3-6H,2H2,1H3,(H,18,19,20)(H4,14,15,17,22);1H.
What are the key properties of 1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride?
1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 334.77 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-5-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 146027848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).