(Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine

C14H15ClN4 — CID 166490611

IUPAC(Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine
SMILES[H]/N=C(C(=C(/C)N)/c1ccc(Cl)cc1)\c1cnn(C)c1
InChIInChI=1S/C14H15ClN4/c1-9(16)13(10-3-5-12(15)6-4-10)14(17)11-7-18-19(2)8-11/h3-8,17H,16H2,1-2H3/b13-9-,17-14+
InChIKeyIXQQVEMRMREWCV-AAVKHIBOSA-N
MW274.76 g/mol
LogP2.83
Rot. Bonds3

About (Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine

(Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine (PubChem CID 166490611) has the molecular formula C14H15ClN4 and a molecular weight of 274.76 g/mol. Its IUPAC name is (Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine.

Molecular Properties

Compound Name(Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine
PubChem CID166490611
Molecular FormulaC14H15ClN4
Molecular Weight274.76 g/mol
Exact Mass274.10
IUPAC Name(Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine
SMILES[H]/N=C(C(=C(/C)N)/c1ccc(Cl)cc1)\c1cnn(C)c1
InChIInChI=1S/C14H15ClN4/c1-9(16)13(10-3-5-12(15)6-4-10)14(17)11-7-18-19(2)8-11/h3-8,17H,16H2,1-2H3/b13-9-,17-14+
InChIKeyIXQQVEMRMREWCV-AAVKHIBOSA-N
XLogP2.83
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.76
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine?
The IUPAC name of (Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine (CID 166490611) is (Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine.
What is the SMILES notation for (Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine?
The canonical SMILES for (Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine is [H]/N=C(C(=C(/C)N)/c1ccc(Cl)cc1)\c1cnn(C)c1.
What is the InChIKey of (Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine?
The InChIKey is IXQQVEMRMREWCV-AAVKHIBOSA-N. The full InChI is InChI=1S/C14H15ClN4/c1-9(16)13(10-3-5-12(15)6-4-10)14(17)11-7-18-19(2)8-11/h3-8,17H,16H2,1-2H3/b13-9-,17-14+.
What are the key properties of (Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine?
(Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine has a molecular weight of 274.76 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine is sourced from PubChem (CID 166490611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).