methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate

C14H13N7O2 — CID 172978184

IUPACmethyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2cc(C(=O)OC)[nH]n2)c1
InChIInChI=1S/C14H13N7O2/c1-23-14(22)11-6-10(19-20-11)8-3-2-4-9(5-8)18-21-12(7-15)13(16)17/h2-6,18H,1H3,(H3,16,17)(H,19,20)/b21-12+
InChIKeyZUSVNHAXEAUORQ-CIAFOILYSA-N
MW311.31 g/mol
LogP1.09
Rot. Bonds5

About methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate

methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate (PubChem CID 172978184) has the molecular formula C14H13N7O2 and a molecular weight of 311.31 g/mol. Its IUPAC name is methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate
PubChem CID172978184
Molecular FormulaC14H13N7O2
Molecular Weight311.31 g/mol
Exact Mass311.11
IUPAC Namemethyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2cc(C(=O)OC)[nH]n2)c1
InChIInChI=1S/C14H13N7O2/c1-23-14(22)11-6-10(19-20-11)8-3-2-4-9(5-8)18-21-12(7-15)13(16)17/h2-6,18H,1H3,(H3,16,17)(H,19,20)/b21-12+
InChIKeyZUSVNHAXEAUORQ-CIAFOILYSA-N
XLogP1.09
TPSA153.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

(1Z)-2-amino-2-imino-N-[3-(1-methylpyrazol-3-yl)anilino]ethanimidoyl cyanide
CID 172979894
(1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172980221
4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172977638
methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate
CID 172976197
(1Z)-2-amino-N-[3-(4-cyanophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978039
(1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172976265
(1Z)-2-amino-2-imino-N-[3-[(4-methoxyphenyl)carbamoyl]anilino]ethanimidoyl cyanide
CID 172976313
(1Z)-2-amino-N-[3-(6-chloroimidazo[1,2-a]pyridin-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172979788
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172931853
(1Z)-2-amino-2-imino-N-(3-propan-2-ylsulfonylanilino)ethanimidoyl cyanide
CID 172979078
(1Z)-2-amino-N-[3-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976419
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate (CID 172978184) is methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate is [H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2cc(C(=O)OC)[nH]n2)c1.
What is the InChIKey of methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate?
The InChIKey is ZUSVNHAXEAUORQ-CIAFOILYSA-N. The full InChI is InChI=1S/C14H13N7O2/c1-23-14(22)11-6-10(19-20-11)8-3-2-4-9(5-8)18-21-12(7-15)13(16)17/h2-6,18H,1H3,(H3,16,17)(H,19,20)/b21-12+.
What are the key properties of methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate?
methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate has a molecular weight of 311.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 172978184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).