(2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid

C20H25N3O3 — CID 119368975

IUPAC(2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(-n2nc(C(=O)N[C@@H](C(=O)O)C(C)C)c3c2CCC3)c(C)c1
InChIInChI=1S/C20H25N3O3/c1-11(2)17(20(25)26)21-19(24)18-14-6-5-7-16(14)23(22-18)15-9-8-12(3)10-13(15)4/h8-11,17H,5-7H2,1-4H3,(H,21,24)(H,25,26)/t17-/m1/s1
InChIKeyVBDJIIOKOLYPJG-QGZVFWFLSA-N
MW355.44 g/mol
LogP2.82
Rot. Bonds5

About (2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid

(2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 119368975) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID119368975
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(-n2nc(C(=O)N[C@@H](C(=O)O)C(C)C)c3c2CCC3)c(C)c1
InChIInChI=1S/C20H25N3O3/c1-11(2)17(20(25)26)21-19(24)18-14-6-5-7-16(14)23(22-18)15-9-8-12(3)10-13(15)4/h8-11,17H,5-7H2,1-4H3,(H,21,24)(H,25,26)/t17-/m1/s1
InChIKeyVBDJIIOKOLYPJG-QGZVFWFLSA-N
XLogP2.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoic acid
CID 119348886
(2R)-3-methyl-2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid
CID 119368106
N-(3-amino-2-methylpropyl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119995427
4-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid
CID 119352765
1-(2,4-dimethylphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 99696325
1-(2,4-dimethylphenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 120948985
N-[1-(aminomethyl)cyclopentyl]-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119565639
(2R)-2-[[1-(2,4-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoic acid
CID 119369877
[4-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119517635
1-(2,4-dimethylphenyl)-N-(1-hydroxy-2-oxopiperidin-3-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 155937760
1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 119349631
1-(2,4-dimethylphenyl)-N-(2-methylpiperidin-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 120599177

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid (CID 119368975) is (2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid is Cc1ccc(-n2nc(C(=O)N[C@@H](C(=O)O)C(C)C)c3c2CCC3)c(C)c1.
What is the InChIKey of (2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is VBDJIIOKOLYPJG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-11(2)17(20(25)26)21-19(24)18-14-6-5-7-16(14)23(22-18)15-9-8-12(3)10-13(15)4/h8-11,17H,5-7H2,1-4H3,(H,21,24)(H,25,26)/t17-/m1/s1.
What are the key properties of (2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid?
(2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 355.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119368975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).