2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid

C13H21N3O3 — CID 110835312

IUPAC2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid
SMILESCc1[nH]nc(C(=O)N(C)C(CC(C)C)C(=O)O)c1C
InChIInChI=1S/C13H21N3O3/c1-7(2)6-10(13(18)19)16(5)12(17)11-8(3)9(4)14-15-11/h7,10H,6H2,1-5H3,(H,14,15)(H,18,19)
InChIKeyFRKFDIMUFVSBDQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.60
Rot. Bonds5

About 2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid

2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid (PubChem CID 110835312) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid
PubChem CID110835312
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid
SMILESCc1[nH]nc(C(=O)N(C)C(CC(C)C)C(=O)O)c1C
InChIInChI=1S/C13H21N3O3/c1-7(2)6-10(13(18)19)16(5)12(17)11-8(3)9(4)14-15-11/h7,10H,6H2,1-5H3,(H,14,15)(H,18,19)
InChIKeyFRKFDIMUFVSBDQ-UHFFFAOYSA-N
XLogP1.60
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid (CID 110835312) is 2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid is Cc1[nH]nc(C(=O)N(C)C(CC(C)C)C(=O)O)c1C.
What is the InChIKey of 2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid?
The InChIKey is FRKFDIMUFVSBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-7(2)6-10(13(18)19)16(5)12(17)11-8(3)9(4)14-15-11/h7,10H,6H2,1-5H3,(H,14,15)(H,18,19).
What are the key properties of 2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid?
2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)-methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 110835312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).