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

C14H20ClN3O2 — CID 77021928

IUPAC3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1C=CC(=O)NCC1(O)CCCC1
InChIInChI=1S/C14H20ClN3O2/c1-10-11(13(15)18(2)17-10)5-6-12(19)16-9-14(20)7-3-4-8-14/h5-6,20H,3-4,7-9H2,1-2H3,(H,16,19)
InChIKeyWJZMEZQYBFGWLK-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.82
Rot. Bonds4

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

3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide (PubChem CID 77021928) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
PubChem CID77021928
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1C=CC(=O)NCC1(O)CCCC1
InChIInChI=1S/C14H20ClN3O2/c1-10-11(13(15)18(2)17-10)5-6-12(19)16-9-14(20)7-3-4-8-14/h5-6,20H,3-4,7-9H2,1-2H3,(H,16,19)
InChIKeyWJZMEZQYBFGWLK-UHFFFAOYSA-N
XLogP1.82
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.82
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

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643482
tert-butyl N-[[1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclopentyl]methyl]carbamate
CID 72690126
1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 43351015
1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid
CID 91943215
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612891
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-ethyl-2-hydroxypentyl)prop-2-enamide
CID 103770574
4-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81064487
(2S)-3-[[(Z)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-2-methylpropanoic acid
CID 129407534
methyl 4-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoate
CID 47136580
(E)-N-[(1-piperidin-1-ylcyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 31462183
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 103751417
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 103798440

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide?
The IUPAC name of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide (CID 77021928) is 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide is Cc1nn(C)c(Cl)c1C=CC(=O)NCC1(O)CCCC1.
What is the InChIKey of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide?
The InChIKey is WJZMEZQYBFGWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-10-11(13(15)18(2)17-10)5-6-12(19)16-9-14(20)7-3-4-8-14/h5-6,20H,3-4,7-9H2,1-2H3,(H,16,19).
What are the key properties of 3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide?
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide has a molecular weight of 297.79 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 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-[(1-hydroxycyclopentyl)methyl]prop-2-enamide is sourced from PubChem (CID 77021928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).