7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

C21H18ClN3O3 — CID 55863328

IUPAC7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nn(-c2ccccc2)c2c1CCC2)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C21H18ClN3O3/c22-16-9-13(10-19-20(16)28-12-27-19)21(26)23-11-17-15-7-4-8-18(15)25(24-17)14-5-2-1-3-6-14/h1-3,5-6,9-10H,4,7-8,11-12H2,(H,23,26)
InChIKeyYCKIBUPIFMBLAC-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.67
Rot. Bonds4

About 7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 55863328) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID55863328
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nn(-c2ccccc2)c2c1CCC2)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C21H18ClN3O3/c22-16-9-13(10-19-20(16)28-12-27-19)21(26)23-11-17-15-7-4-8-18(15)25(24-17)14-5-2-1-3-6-14/h1-3,5-6,9-10H,4,7-8,11-12H2,(H,23,26)
InChIKeyYCKIBUPIFMBLAC-UHFFFAOYSA-N
XLogP3.67
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 55862319
3-benzamido-4-methyl-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]benzamide
CID 55862192
4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]benzamide
CID 55891781
2-(2,5-dichlorophenoxy)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]acetamide
CID 55861932
6-oxo-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1H-pyridazine-3-carboxamide
CID 60526390
N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]thiomorpholine-4-carboxamide
CID 71938738
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
3-(5-methylfuran-2-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]prop-2-enamide
CID 91942509
1-(benzenesulfonyl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]piperidine-4-carboxamide
CID 55863203
N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide
CID 46601534
7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 46455660
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide
CID 55863201

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 55863328) is 7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1nn(-c2ccccc2)c2c1CCC2)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YCKIBUPIFMBLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c22-16-9-13(10-19-20(16)28-12-27-19)21(26)23-11-17-15-7-4-8-18(15)25(24-17)14-5-2-1-3-6-14/h1-3,5-6,9-10H,4,7-8,11-12H2,(H,23,26).
What are the key properties of 7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 395.85 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 55863328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).