cis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid

C20H22FN3O3 — CID 122108654

IUPACcis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cccc(F)c1-n1nc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c2c1CCC2
InChIInChI=1S/C20H22FN3O3/c1-11-4-2-6-15(21)18(11)24-16-7-3-5-14(16)17(23-24)19(25)22-13-9-8-12(10-13)20(26)27/h2,4,6,12-13H,3,5,7-10H2,1H3,(H,22,25)(H,26,27)/t12-,13+/m0/s1
InChIKeyZTOSSCJBMQRMPX-QWHCGFSZSA-N
MW371.41 g/mol
LogP2.79
Rot. Bonds4

About cis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 122108654) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID122108654
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Namecis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cccc(F)c1-n1nc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c2c1CCC2
InChIInChI=1S/C20H22FN3O3/c1-11-4-2-6-15(21)18(11)24-16-7-3-5-14(16)17(23-24)19(25)22-13-9-8-12(10-13)20(26)27/h2,4,6,12-13H,3,5,7-10H2,1H3,(H,22,25)(H,26,27)/t12-,13+/m0/s1
InChIKeyZTOSSCJBMQRMPX-QWHCGFSZSA-N
XLogP2.79
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678955
4-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229458
(3S)-1-[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 122107151
cis-(1S,3R)-3-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676099
4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119230031
N-cyclohexyl-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39397284
N-cyclopropyl-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18136479
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46453271
3-[(3-fluoro-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032533
6-methyl-1-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 122113801
1-(2-fluorophenyl)-N-piperidin-3-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119424397
cis-(1R,3S)-3-[(4-fluoro-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318365

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 122108654) is cis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid is Cc1cccc(F)c1-n1nc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c2c1CCC2.
What is the InChIKey of cis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is ZTOSSCJBMQRMPX-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-11-4-2-6-15(21)18(11)24-16-7-3-5-14(16)17(23-24)19(25)22-13-9-8-12(10-13)20(26)27/h2,4,6,12-13H,3,5,7-10H2,1H3,(H,22,25)(H,26,27)/t12-,13+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 371.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 122108654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).