3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide

C19H24ClN3O2 — CID 126803704

IUPAC3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide
SMILESCOc1ccc(C(C)(C)CNC(=O)C=Cc2c(C)nn(C)c2Cl)cc1
InChIInChI=1S/C19H24ClN3O2/c1-13-16(18(20)23(4)22-13)10-11-17(24)21-12-19(2,3)14-6-8-15(25-5)9-7-14/h6-11H,12H2,1-5H3,(H,21,24)
InChIKeySECPVECSVBIZOG-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.50
Rot. Bonds6

About 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide (PubChem CID 126803704) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide
PubChem CID126803704
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide
SMILESCOc1ccc(C(C)(C)CNC(=O)C=Cc2c(C)nn(C)c2Cl)cc1
InChIInChI=1S/C19H24ClN3O2/c1-13-16(18(20)23(4)22-13)10-11-17(24)21-12-19(2,3)14-6-8-15(25-5)9-7-14/h6-11H,12H2,1-5H3,(H,21,24)
InChIKeySECPVECSVBIZOG-UHFFFAOYSA-N
XLogP3.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide
CID 71985054
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51305031
methyl 4-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoate
CID 47136580
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612891
(2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid
CID 129407534
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-phenylmethoxyprop-2-enamide
CID 74626756
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77021928
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide
CID 103770574
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643482
2-chloro-N'-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 35930069
4-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81064487
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951702

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide?
The IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide (CID 126803704) is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide.
What is the SMILES notation for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide?
The canonical SMILES for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide is COc1ccc(C(C)(C)CNC(=O)C=Cc2c(C)nn(C)c2Cl)cc1.
What is the InChIKey of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide?
The InChIKey is SECPVECSVBIZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-13-16(18(20)23(4)22-13)10-11-17(24)21-12-19(2,3)14-6-8-15(25-5)9-7-14/h6-11H,12H2,1-5H3,(H,21,24).
What are the key properties of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide?
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide has a molecular weight of 361.87 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)-2-methylpropyl]prop-2-enamide is sourced from PubChem (CID 126803704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).