(3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid

C11H16ClN3O3 — CID 126440968

IUPAC(3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)NC(=O)c1[nH]ncc1Cl
InChIInChI=1S/C11H16ClN3O3/c1-6(2)3-7(4-9(16)17)14-11(18)10-8(12)5-13-15-10/h5-7H,3-4H2,1-2H3,(H,13,15)(H,14,18)(H,16,17)/t7-/m1/s1
InChIKeyANBKBBQCSZIXPO-SSDOTTSWSA-N
MW273.72 g/mol
LogP1.68
Rot. Bonds6

About (3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid

(3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid (PubChem CID 126440968) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is (3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid
PubChem CID126440968
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC Name(3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)NC(=O)c1[nH]ncc1Cl
InChIInChI=1S/C11H16ClN3O3/c1-6(2)3-7(4-9(16)17)14-11(18)10-8(12)5-13-15-10/h5-7H,3-4H2,1-2H3,(H,13,15)(H,14,18)(H,16,17)/t7-/m1/s1
InChIKeyANBKBBQCSZIXPO-SSDOTTSWSA-N
XLogP1.68
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid?
The IUPAC name of (3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid (CID 126440968) is (3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid.
What is the SMILES notation for (3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid?
The canonical SMILES for (3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid is CC(C)C[C@H](CC(=O)O)NC(=O)c1[nH]ncc1Cl.
What is the InChIKey of (3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid?
The InChIKey is ANBKBBQCSZIXPO-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H16ClN3O3/c1-6(2)3-7(4-9(16)17)14-11(18)10-8(12)5-13-15-10/h5-7H,3-4H2,1-2H3,(H,13,15)(H,14,18)(H,16,17)/t7-/m1/s1.
What are the key properties of (3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid?
(3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid has a molecular weight of 273.72 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-5-methylhexanoic acid is sourced from PubChem (CID 126440968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).