(2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid

C13H18ClN3O3 — CID 124698958

IUPAC(2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid
SMILESCc1nn(CC(=O)N[C@](C)(C(=O)O)C2CC2)c(C)c1Cl
InChIInChI=1S/C13H18ClN3O3/c1-7-11(14)8(2)17(16-7)6-10(18)15-13(3,12(19)20)9-4-5-9/h9H,4-6H2,1-3H3,(H,15,18)(H,19,20)/t13-/m0/s1
InChIKeyNCBBFRWPVJZLNR-ZDUSSCGKSA-N
MW299.76 g/mol
LogP1.52
Rot. Bonds5

About (2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid

(2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid (PubChem CID 124698958) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid
PubChem CID124698958
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name(2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid
SMILESCc1nn(CC(=O)N[C@](C)(C(=O)O)C2CC2)c(C)c1Cl
InChIInChI=1S/C13H18ClN3O3/c1-7-11(14)8(2)17(16-7)6-10(18)15-13(3,12(19)20)9-4-5-9/h9H,4-6H2,1-3H3,(H,15,18)(H,19,20)/t13-/m0/s1
InChIKeyNCBBFRWPVJZLNR-ZDUSSCGKSA-N
XLogP1.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid (CID 124698958) is (2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid is Cc1nn(CC(=O)N[C@](C)(C(=O)O)C2CC2)c(C)c1Cl.
What is the InChIKey of (2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid?
The InChIKey is NCBBFRWPVJZLNR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-7-11(14)8(2)17(16-7)6-10(18)15-13(3,12(19)20)9-4-5-9/h9H,4-6H2,1-3H3,(H,15,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid?
(2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid has a molecular weight of 299.76 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-cyclopropylpropanoic acid is sourced from PubChem (CID 124698958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).