3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide

C20H25N3O2 — CID 111464339

IUPAC3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1C=CC(=O)NCC1CCCC1O
InChIInChI=1S/C20H25N3O2/c1-14-18(15(2)23(22-14)17-8-4-3-5-9-17)11-12-20(25)21-13-16-7-6-10-19(16)24/h3-5,8-9,11-12,16,19,24H,6-7,10,13H2,1-2H3,(H,21,25)
InChIKeyIPDIOUDTJSCOEY-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.78
Rot. Bonds5

About 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide (PubChem CID 111464339) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
PubChem CID111464339
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1C=CC(=O)NCC1CCCC1O
InChIInChI=1S/C20H25N3O2/c1-14-18(15(2)23(22-14)17-8-4-3-5-9-17)11-12-20(25)21-13-16-7-6-10-19(16)24/h3-5,8-9,11-12,16,19,24H,6-7,10,13H2,1-2H3,(H,21,25)
InChIKeyIPDIOUDTJSCOEY-UHFFFAOYSA-N
XLogP2.78
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hydroxycyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77050229
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489262
3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525
(E)-N-(3-cyclohexyloxypropyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 38715561
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide
CID 51092268
(E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 31797817
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 46616368
(E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 9488536
3-(2,6-dichlorophenyl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77125042
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 78781676
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913354

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
The IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide (CID 111464339) is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1C=CC(=O)NCC1CCCC1O.
What is the InChIKey of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
The InChIKey is IPDIOUDTJSCOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14-18(15(2)23(22-14)17-8-4-3-5-9-17)11-12-20(25)21-13-16-7-6-10-19(16)24/h3-5,8-9,11-12,16,19,24H,6-7,10,13H2,1-2H3,(H,21,25).
What are the key properties of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide has a molecular weight of 339.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide is sourced from PubChem (CID 111464339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).