(2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid

C14H22ClN3O3 — CID 91645214

IUPAC(2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1c(C(C)C)nn(C)c1Cl)C(=O)O
InChIInChI=1S/C14H22ClN3O3/c1-7(2)6-9(14(20)21)16-13(19)10-11(8(3)4)17-18(5)12(10)15/h7-9H,6H2,1-5H3,(H,16,19)(H,20,21)/t9-/m1/s1
InChIKeyXSFBBHDJHQVZML-SECBINFHSA-N
MW315.80 g/mol
LogP2.43
Rot. Bonds6

About (2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid

(2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 91645214) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is (2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
PubChem CID91645214
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Name(2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1c(C(C)C)nn(C)c1Cl)C(=O)O
InChIInChI=1S/C14H22ClN3O3/c1-7(2)6-9(14(20)21)16-13(19)10-11(8(3)4)17-18(5)12(10)15/h7-9H,6H2,1-5H3,(H,16,19)(H,20,21)/t9-/m1/s1
InChIKeyXSFBBHDJHQVZML-SECBINFHSA-N
XLogP2.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid (CID 91645214) is (2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)c1c(C(C)C)nn(C)c1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is XSFBBHDJHQVZML-SECBINFHSA-N. The full InChI is InChI=1S/C14H22ClN3O3/c1-7(2)6-9(14(20)21)16-13(19)10-11(8(3)4)17-18(5)12(10)15/h7-9H,6H2,1-5H3,(H,16,19)(H,20,21)/t9-/m1/s1.
What are the key properties of (2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid?
(2R)-2-[(5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 315.80 g/mol, XLogP of 2.43, 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-1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 91645214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).