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

C21H25N3O4 — CID 120547493

IUPAC2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1ccccc1-n1nc(C(=O)NC(C(=O)O)C2CCCOC2)c2c1CCC2
InChIInChI=1S/C21H25N3O4/c1-13-6-2-3-9-16(13)24-17-10-4-8-15(17)19(23-24)20(25)22-18(21(26)27)14-7-5-11-28-12-14/h2-3,6,9,14,18H,4-5,7-8,10-12H2,1H3,(H,22,25)(H,26,27)
InChIKeyMIQMHTJTWBBEDX-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.28
Rot. Bonds5

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

2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120547493) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120547493
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1ccccc1-n1nc(C(=O)NC(C(=O)O)C2CCCOC2)c2c1CCC2
InChIInChI=1S/C21H25N3O4/c1-13-6-2-3-9-16(13)24-17-10-4-8-15(17)19(23-24)20(25)22-18(21(26)27)14-7-5-11-28-12-14/h2-3,6,9,14,18H,4-5,7-8,10-12H2,1H3,(H,22,25)(H,26,27)
InChIKeyMIQMHTJTWBBEDX-UHFFFAOYSA-N
XLogP2.28
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-3-methyl-2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid
CID 119368106
4-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229458
N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 126818881
2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548589
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548037
N-(1-cyclopropylpiperidin-4-yl)-1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 48673792
(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467866
1-(2-methylphenyl)-N-piperidin-3-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119428503
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
6-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]hexanoic acid
CID 119219866
N-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]formamide
CID 125419556

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (CID 120547493) is 2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is Cc1ccccc1-n1nc(C(=O)NC(C(=O)O)C2CCCOC2)c2c1CCC2.
What is the InChIKey of 2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is MIQMHTJTWBBEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-6-2-3-9-16(13)24-17-10-4-8-15(17)19(23-24)20(25)22-18(21(26)27)14-7-5-11-28-12-14/h2-3,6,9,14,18H,4-5,7-8,10-12H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 383.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).