(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide

C20H21ClN4O4 — CID 49055329

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)Nc1cnn(CC(=O)NC2CCCC2)c1
InChIInChI=1S/C20H21ClN4O4/c21-16-7-13(8-17-20(16)29-12-28-17)5-6-18(26)24-15-9-22-25(10-15)11-19(27)23-14-3-1-2-4-14/h5-10,14H,1-4,11-12H2,(H,23,27)(H,24,26)/b6-5+
InChIKeyBQMPAPWZJNHODE-AATRIKPKSA-N
MW416.87 g/mol
LogP2.98
Rot. Bonds6

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 49055329) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide
PubChem CID49055329
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)Nc1cnn(CC(=O)NC2CCCC2)c1
InChIInChI=1S/C20H21ClN4O4/c21-16-7-13(8-17-20(16)29-12-28-17)5-6-18(26)24-15-9-22-25(10-15)11-19(27)23-14-3-1-2-4-14/h5-10,14H,1-4,11-12H2,(H,23,27)(H,24,26)/b6-5+
InChIKeyBQMPAPWZJNHODE-AATRIKPKSA-N
XLogP2.98
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 49055235
3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 74640560
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide
CID 55535060
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 30453755
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8971937
methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate
CID 55781466
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
CID 9427484
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
4-chloro-N-[1-[2-(cyclopropylamino)-2-oxoethyl]pyrazol-4-yl]butanamide
CID 63307715
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661079
N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 49055001

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide (CID 49055329) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)Nc1cnn(CC(=O)NC2CCCC2)c1.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide?
The InChIKey is BQMPAPWZJNHODE-AATRIKPKSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c21-16-7-13(8-17-20(16)29-12-28-17)5-6-18(26)24-15-9-22-25(10-15)11-19(27)23-14-3-1-2-4-14/h5-10,14H,1-4,11-12H2,(H,23,27)(H,24,26)/b6-5+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 416.87 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 49055329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).