(E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide

C22H23N3OS — CID 37484166

IUPAC(E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N(Cc1cccs1)C1CC1
InChIInChI=1S/C22H23N3OS/c1-16-21(17(2)25(23-16)19-7-4-3-5-8-19)12-13-22(26)24(18-10-11-18)15-20-9-6-14-27-20/h3-9,12-14,18H,10-11,15H2,1-2H3/b13-12+
InChIKeySVDZPWPOSNSPEF-OUKQBFOZSA-N
MW377.51 g/mol
LogP4.76
Rot. Bonds6

About (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 37484166) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID37484166
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name(E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N(Cc1cccs1)C1CC1
InChIInChI=1S/C22H23N3OS/c1-16-21(17(2)25(23-16)19-7-4-3-5-8-19)12-13-22(26)24(18-10-11-18)15-20-9-6-14-27-20/h3-9,12-14,18H,10-11,15H2,1-2H3/b13-12+
InChIKeySVDZPWPOSNSPEF-OUKQBFOZSA-N
XLogP4.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide
CID 42997386
(E)-N-cyclopropyl-3-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 134004442
(E)-N-cyclopropyl-3-pyridin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 134004593
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
CID 9488301
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6862499
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2078655
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913354
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531461
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 37484172
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111464339
(E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 9168429
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9489460

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 37484166) is (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N(Cc1cccs1)C1CC1.
What is the InChIKey of (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is SVDZPWPOSNSPEF-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-16-21(17(2)25(23-16)19-7-4-3-5-8-19)12-13-22(26)24(18-10-11-18)15-20-9-6-14-27-20/h3-9,12-14,18H,10-11,15H2,1-2H3/b13-12+.
What are the key properties of (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 377.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 37484166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).