(1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide

C13H12ClN7 — CID 172977225

IUPAC(1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(-n2nc(C)cc2Cl)cc1
InChIInChI=1S/C13H12ClN7/c1-8-6-12(14)21(20-8)10-4-2-9(3-5-10)18-19-11(7-15)13(16)17/h2-6,18H,1H3,(H3,16,17)/b19-11+
InChIKeyBQAKONYBWGHVQH-YBFXNURJSA-N
MW301.74 g/mol
LogP2.06
Rot. Bonds4

About (1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172977225) has the molecular formula C13H12ClN7 and a molecular weight of 301.74 g/mol. Its IUPAC name is (1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172977225
Molecular FormulaC13H12ClN7
Molecular Weight301.74 g/mol
Exact Mass301.08
IUPAC Name(1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(-n2nc(C)cc2Cl)cc1
InChIInChI=1S/C13H12ClN7/c1-8-6-12(14)21(20-8)10-4-2-9(3-5-10)18-19-11(7-15)13(16)17/h2-6,18H,1H3,(H3,16,17)/b19-11+
InChIKeyBQAKONYBWGHVQH-YBFXNURJSA-N
XLogP2.06
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(1Z)-2-amino-N-[4-(4,5-dichloroimidazol-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172980385
(1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide
CID 172977726
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-[2-(3,5-dimethylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172977053
(1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172977904
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
(1Z)-2-amino-2-imino-N-[4-(5-phenyltriazol-1-yl)anilino]ethanimidoyl cyanide
CID 172979594
(1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide
CID 172976456
(1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976932
(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978140

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide (CID 172977225) is (1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(-n2nc(C)cc2Cl)cc1.
What is the InChIKey of (1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is BQAKONYBWGHVQH-YBFXNURJSA-N. The full InChI is InChI=1S/C13H12ClN7/c1-8-6-12(14)21(20-8)10-4-2-9(3-5-10)18-19-11(7-15)13(16)17/h2-6,18H,1H3,(H3,16,17)/b19-11+.
What are the key properties of (1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 301.74 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).