(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide

C20H26ClN3O — CID 29218478

IUPAC(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide
SMILESCc1ccccc1CN(C)C(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl
InChIInChI=1S/C20H26ClN3O/c1-14(2)12-24-20(21)18(16(4)22-24)10-11-19(25)23(5)13-17-9-7-6-8-15(17)3/h6-11,14H,12-13H2,1-5H3/b11-10+
InChIKeySIGAIQNILRTRCA-ZHACJKMWSA-N
MW359.90 g/mol
LogP4.48
Rot. Bonds6

About (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide (PubChem CID 29218478) has the molecular formula C20H26ClN3O and a molecular weight of 359.90 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide
PubChem CID29218478
Molecular FormulaC20H26ClN3O
Molecular Weight359.90 g/mol
Exact Mass359.18
IUPAC Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide
SMILESCc1ccccc1CN(C)C(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl
InChIInChI=1S/C20H26ClN3O/c1-14(2)12-24-20(21)18(16(4)22-24)10-11-19(25)23(5)13-17-9-7-6-8-15(17)3/h6-11,14H,12-13H2,1-5H3/b11-10+
InChIKeySIGAIQNILRTRCA-ZHACJKMWSA-N
XLogP4.48
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9426072
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 29219576
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9088503
N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 72692248
N-methyl-N-[(2-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 102603359
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
CID 55979775
3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 76878923
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide
CID 55549462
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)prop-2-enamide
CID 55603922
N'-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-4-methylbenzohydrazide
CID 9366136
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 43000304
N-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 78769816

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide (CID 29218478) is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide is Cc1ccccc1CN(C)C(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide?
The InChIKey is SIGAIQNILRTRCA-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H26ClN3O/c1-14(2)12-24-20(21)18(16(4)22-24)10-11-19(25)23(5)13-17-9-7-6-8-15(17)3/h6-11,14H,12-13H2,1-5H3/b11-10+.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide?
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide has a molecular weight of 359.90 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 29218478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).