(3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

C20H15F2N3O3 — CID 55777999

IUPAC(3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESNC(=O)c1cccc(OC(=O)c2nn(-c3ccc(F)c(F)c3)c3c2CCC3)c1
InChIInChI=1S/C20H15F2N3O3/c21-15-8-7-12(10-16(15)22)25-17-6-2-5-14(17)18(24-25)20(27)28-13-4-1-3-11(9-13)19(23)26/h1,3-4,7-10H,2,5-6H2,(H2,23,26)
InChIKeyRTOUCMZKLPPKSQ-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.96
Rot. Bonds4

About (3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

(3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 55777999) has the molecular formula C20H15F2N3O3 and a molecular weight of 383.35 g/mol. Its IUPAC name is (3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name(3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID55777999
Molecular FormulaC20H15F2N3O3
Molecular Weight383.35 g/mol
Exact Mass383.11
IUPAC Name(3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESNC(=O)c1cccc(OC(=O)c2nn(-c3ccc(F)c(F)c3)c3c2CCC3)c1
InChIInChI=1S/C20H15F2N3O3/c21-15-8-7-12(10-16(15)22)25-17-6-2-5-14(17)18(24-25)20(27)28-13-4-1-3-11(9-13)19(23)26/h1,3-4,7-10H,2,5-6H2,(H2,23,26)
InChIKeyRTOUCMZKLPPKSQ-UHFFFAOYSA-N
XLogP2.96
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 71938033
N-(5-carbamoyl-3-fluoro-2-methylphenyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55784533
N-(2-benzamidophenyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55932728
[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 71920001
N-(3-aminopropyl)-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119407715
1-(3,4-difluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 126781032
[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112832473
1-(3,4-difluorophenyl)-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55774718
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 120659563
1-(3,4-difluorophenyl)-N-(pyridin-4-ylmethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55772236
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55773639
[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 75495869

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of (3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 55777999) is (3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for (3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for (3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is NC(=O)c1cccc(OC(=O)c2nn(-c3ccc(F)c(F)c3)c3c2CCC3)c1.
What is the InChIKey of (3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is RTOUCMZKLPPKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O3/c21-15-8-7-12(10-16(15)22)25-17-6-2-5-14(17)18(24-25)20(27)28-13-4-1-3-11(9-13)19(23)26/h1,3-4,7-10H,2,5-6H2,(H2,23,26).
What are the key properties of (3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
(3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 383.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl) 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 55777999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).