2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid

C20H22FN3O4 — CID 119214961

IUPAC2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2nn(-c3ccccc3F)c3c2CCC3)CCOCC1
InChIInChI=1S/C20H22FN3O4/c21-14-5-1-2-6-16(14)24-15-7-3-4-13(15)18(23-24)19(27)22-20(12-17(25)26)8-10-28-11-9-20/h1-2,5-6H,3-4,7-12H2,(H,22,27)(H,25,26)
InChIKeyNITBTRBOQNUDJN-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.25
Rot. Bonds5

About 2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid

2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid (PubChem CID 119214961) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid
PubChem CID119214961
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2nn(-c3ccccc3F)c3c2CCC3)CCOCC1
InChIInChI=1S/C20H22FN3O4/c21-14-5-1-2-6-16(14)24-15-7-3-4-13(15)18(23-24)19(27)22-20(12-17(25)26)8-10-28-11-9-20/h1-2,5-6H,3-4,7-12H2,(H,22,27)(H,25,26)
InChIKeyNITBTRBOQNUDJN-UHFFFAOYSA-N
XLogP2.25
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid with MolForge

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Related Compounds

2-[4-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]oxan-4-yl]acetic acid
CID 119214898
1-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39272234
1-[[1-(2,3-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 122108114
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55687997
N-(2-amino-2-ethylbutyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119639834
N-cyclohexyl-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39397284
N-(2-ethylphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39297108
N-[(3-aminocyclobutyl)methyl]-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 167782084
1-(2-fluorophenyl)-N'-(2-methylbenzoyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 46452967
N'-(4-ethylbenzoyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 55687781
methyl 2-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-methylpropanoate
CID 39459909
3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207081

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid (CID 119214961) is 2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)c2nn(-c3ccccc3F)c3c2CCC3)CCOCC1.
What is the InChIKey of 2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid?
The InChIKey is NITBTRBOQNUDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c21-14-5-1-2-6-16(14)24-15-7-3-4-13(15)18(23-24)19(27)22-20(12-17(25)26)8-10-28-11-9-20/h1-2,5-6H,3-4,7-12H2,(H,22,27)(H,25,26).
What are the key properties of 2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid?
2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid has a molecular weight of 387.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119214961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).