(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid

C13H22N2O2 — CID 124510723

IUPAC(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
SMILESCC(C)C[C@@H](Cc1ccn(C(C)C)n1)C(=O)O
InChIInChI=1S/C13H22N2O2/c1-9(2)7-11(13(16)17)8-12-5-6-15(14-12)10(3)4/h5-6,9-11H,7-8H2,1-4H3,(H,16,17)/t11-/m0/s1
InChIKeyJWJKTEDJKIFWNQ-NSHDSACASA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds6

About (2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid

(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid (PubChem CID 124510723) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
PubChem CID124510723
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
SMILESCC(C)C[C@@H](Cc1ccn(C(C)C)n1)C(=O)O
InChIInChI=1S/C13H22N2O2/c1-9(2)7-11(13(16)17)8-12-5-6-15(14-12)10(3)4/h5-6,9-11H,7-8H2,1-4H3,(H,16,17)/t11-/m0/s1
InChIKeyJWJKTEDJKIFWNQ-NSHDSACASA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 6485397
CID 6485397
CID 124602659
CID 124602659
CID 129321797
CID 129321797
CID 19621365
CID 19621365
CID 19622629
CID 19622629
CID 19622632
CID 19622632
CID 83680740
CID 83680740
CID 122155896
CID 122155896
CID 124745805
CID 124745805
CID 137942806
CID 137942806
CID 164638209
CID 164638209
CID 126855068
CID 126855068

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid (CID 124510723) is (2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid is CC(C)C[C@@H](Cc1ccn(C(C)C)n1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid?
The InChIKey is JWJKTEDJKIFWNQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9(2)7-11(13(16)17)8-12-5-6-15(14-12)10(3)4/h5-6,9-11H,7-8H2,1-4H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid?
(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid has a molecular weight of 238.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid is sourced from PubChem (CID 124510723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).