(Z)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide

C18H20ClN5O — CID 176713770

IUPAC(Z)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide
SMILESCC(C(=O)Nc1cc(C2CC2)[nH]n1)C(=C/N)/C=N/c1cccc(Cl)c1
InChIInChI=1S/C18H20ClN5O/c1-11(13(9-20)10-21-15-4-2-3-14(19)7-15)18(25)22-17-8-16(23-24-17)12-5-6-12/h2-4,7-12H,5-6,20H2,1H3,(H2,22,23,24,25)/b13-9+,21-10+
InChIKeyLBIDRNJHPVQBQC-MPBWTNTLSA-N
MW357.85 g/mol
LogP3.76
Rot. Bonds6

About (Z)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide

(Z)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide (PubChem CID 176713770) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is (Z)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide.

Molecular Properties

Compound Name(Z)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide
PubChem CID176713770
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name(Z)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide
SMILESCC(C(=O)Nc1cc(C2CC2)[nH]n1)C(=C/N)/C=N/c1cccc(Cl)c1
InChIInChI=1S/C18H20ClN5O/c1-11(13(9-20)10-21-15-4-2-3-14(19)7-15)18(25)22-17-8-16(23-24-17)12-5-6-12/h2-4,7-12H,5-6,20H2,1H3,(H2,22,23,24,25)/b13-9+,21-10+
InChIKeyLBIDRNJHPVQBQC-MPBWTNTLSA-N
XLogP3.76
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.76
H-Bond Donors ≤ 53
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)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide?
The IUPAC name of (Z)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide (CID 176713770) is (Z)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide.
What is the SMILES notation for (Z)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide?
The canonical SMILES for (Z)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide is CC(C(=O)Nc1cc(C2CC2)[nH]n1)C(=C/N)/C=N/c1cccc(Cl)c1.
What is the InChIKey of (Z)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide?
The InChIKey is LBIDRNJHPVQBQC-MPBWTNTLSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-11(13(9-20)10-21-15-4-2-3-14(19)7-15)18(25)22-17-8-16(23-24-17)12-5-6-12/h2-4,7-12H,5-6,20H2,1H3,(H2,22,23,24,25)/b13-9+,21-10+.
What are the key properties of (Z)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide?
(Z)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide has a molecular weight of 357.85 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-3-[(3-chlorophenyl)iminomethyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-methylbut-3-enamide is sourced from PubChem (CID 176713770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).