(E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C20H23FN4O3 — CID 49055235

IUPAC(E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cnn(CC(=O)NC3CCCC3)c2)cc1F
InChIInChI=1S/C20H23FN4O3/c1-28-18-8-6-14(10-17(18)21)7-9-19(26)24-16-11-22-25(12-16)13-20(27)23-15-4-2-3-5-15/h6-12,15H,2-5,13H2,1H3,(H,23,27)(H,24,26)/b9-7+
InChIKeyVWOPYDQKOZVGJE-VQHVLOKHSA-N
MW386.43 g/mol
LogP2.74
Rot. Bonds7

About (E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 49055235) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is (E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID49055235
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name(E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cnn(CC(=O)NC3CCCC3)c2)cc1F
InChIInChI=1S/C20H23FN4O3/c1-28-18-8-6-14(10-17(18)21)7-9-19(26)24-16-11-22-25(12-16)13-20(27)23-15-4-2-3-5-15/h6-12,15H,2-5,13H2,1H3,(H,23,27)(H,24,26)/b9-7+
InChIKeyVWOPYDQKOZVGJE-VQHVLOKHSA-N
XLogP2.74
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 78911756
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
CID 104927946
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide
CID 49055329
N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-4-methoxybenzamide
CID 49055659
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109873
(E)-N-(2-ethylindazol-6-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 47085701
(E)-3-(4-fluorophenyl)-N-[1-(methoxymethyl)pyrazol-4-yl]prop-2-enamide
CID 19410926
(E)-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19340508
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-enamide
CID 86998719
N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-2-ethylbutanamide
CID 49054716
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19410366
3-(3-fluoro-4-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 73423480

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 49055235) is (E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cnn(CC(=O)NC3CCCC3)c2)cc1F.
What is the InChIKey of (E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is VWOPYDQKOZVGJE-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-28-18-8-6-14(10-17(18)21)7-9-19(26)24-16-11-22-25(12-16)13-20(27)23-15-4-2-3-5-15/h6-12,15H,2-5,13H2,1H3,(H,23,27)(H,24,26)/b9-7+.
What are the key properties of (E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 386.43 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 49055235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).