4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid

C14H22ClN3O2 — CID 64708762

IUPAC4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid
SMILESCc1nn(C(C)CC(C)(NC2CC2)C(=O)O)c(C)c1Cl
InChIInChI=1S/C14H22ClN3O2/c1-8(18-10(3)12(15)9(2)17-18)7-14(4,13(19)20)16-11-5-6-11/h8,11,16H,5-7H2,1-4H3,(H,19,20)
InChIKeyBFNXTLJJUOOPDD-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.70
Rot. Bonds6

About 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid (PubChem CID 64708762) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid
PubChem CID64708762
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid
SMILESCc1nn(C(C)CC(C)(NC2CC2)C(=O)O)c(C)c1Cl
InChIInChI=1S/C14H22ClN3O2/c1-8(18-10(3)12(15)9(2)17-18)7-14(4,13(19)20)16-11-5-6-11/h8,11,16H,5-7H2,1-4H3,(H,19,20)
InChIKeyBFNXTLJJUOOPDD-UHFFFAOYSA-N
XLogP2.70
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid?
The IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid (CID 64708762) is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid?
The canonical SMILES for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid is Cc1nn(C(C)CC(C)(NC2CC2)C(=O)O)c(C)c1Cl.
What is the InChIKey of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid?
The InChIKey is BFNXTLJJUOOPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-8(18-10(3)12(15)9(2)17-18)7-14(4,13(19)20)16-11-5-6-11/h8,11,16H,5-7H2,1-4H3,(H,19,20).
What are the key properties of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid?
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid has a molecular weight of 299.80 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid is sourced from PubChem (CID 64708762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).