(2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid

C13H18ClF2N3O3 — CID 167978893

IUPAC(2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCc1nn(C)c(C(F)(F)Cl)c1C(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H18ClF2N3O3/c1-6(2)5-8(12(21)22)17-11(20)9-7(3)18-19(4)10(9)13(14,15)16/h6,8H,5H2,1-4H3,(H,17,20)(H,21,22)/t8-/m1/s1
InChIKeyMQXDHBRSYHATDQ-MRVPVSSYSA-N
MW337.75 g/mol
LogP2.25
Rot. Bonds6

About (2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid

(2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 167978893) has the molecular formula C13H18ClF2N3O3 and a molecular weight of 337.75 g/mol. Its IUPAC name is (2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
PubChem CID167978893
Molecular FormulaC13H18ClF2N3O3
Molecular Weight337.75 g/mol
Exact Mass337.10
IUPAC Name(2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCc1nn(C)c(C(F)(F)Cl)c1C(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H18ClF2N3O3/c1-6(2)5-8(12(21)22)17-11(20)9-7(3)18-19(4)10(9)13(14,15)16/h6,8H,5H2,1-4H3,(H,17,20)(H,21,22)/t8-/m1/s1
InChIKeyMQXDHBRSYHATDQ-MRVPVSSYSA-N
XLogP2.25
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.75
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid (CID 167978893) is (2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid is Cc1nn(C)c(C(F)(F)Cl)c1C(=O)N[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is MQXDHBRSYHATDQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H18ClF2N3O3/c1-6(2)5-8(12(21)22)17-11(20)9-7(3)18-19(4)10(9)13(14,15)16/h6,8H,5H2,1-4H3,(H,17,20)(H,21,22)/t8-/m1/s1.
What are the key properties of (2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
(2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 337.75 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[chloro(difluoro)methyl]-1,3-dimethylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 167978893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).