(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide

C24H23ClN6O2 — CID 55880730

IUPAC(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Nc1cccc(OCCn2cncn2)c1
InChIInChI=1S/C24H23ClN6O2/c1-18-22(24(25)31(29-18)15-19-6-3-2-4-7-19)10-11-23(32)28-20-8-5-9-21(14-20)33-13-12-30-17-26-16-27-30/h2-11,14,16-17H,12-13,15H2,1H3,(H,28,32)/b11-10+
InChIKeyBTZIYKQFWXUACG-ZHACJKMWSA-N
MW462.94 g/mol
LogP4.22
Rot. Bonds9

About (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide (PubChem CID 55880730) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide
PubChem CID55880730
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Nc1cccc(OCCn2cncn2)c1
InChIInChI=1S/C24H23ClN6O2/c1-18-22(24(25)31(29-18)15-19-6-3-2-4-7-19)10-11-23(32)28-20-8-5-9-21(14-20)33-13-12-30-17-26-16-27-30/h2-11,14,16-17H,12-13,15H2,1H3,(H,28,32)/b11-10+
InChIKeyBTZIYKQFWXUACG-ZHACJKMWSA-N
XLogP4.22
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 39679425
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817
4-phenyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55880866
3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide
CID 76865936
(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869926
4-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-chloro-N-(2-methoxyethyl)benzamide
CID 98866937
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 8864886
N-[3-(3-cyanopropoxy)phenyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 75903844
3-(3,5-dimethylphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55769708
2-(4-phenoxyphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]acetamide
CID 55769676
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772195

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide (CID 55880730) is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Nc1cccc(OCCn2cncn2)c1.
What is the InChIKey of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide?
The InChIKey is BTZIYKQFWXUACG-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-18-22(24(25)31(29-18)15-19-6-3-2-4-7-19)10-11-23(32)28-20-8-5-9-21(14-20)33-13-12-30-17-26-16-27-30/h2-11,14,16-17H,12-13,15H2,1H3,(H,28,32)/b11-10+.
What are the key properties of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide?
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide has a molecular weight of 462.94 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 55880730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).