6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid

C12H20N4O3 — CID 54982276

IUPAC6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid
SMILESCc1[nH]ncc1CNC(=O)NCCCCCC(=O)O
InChIInChI=1S/C12H20N4O3/c1-9-10(8-15-16-9)7-14-12(19)13-6-4-2-3-5-11(17)18/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyDPJNOTWKEKOIPR-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.16
Rot. Bonds8

About 6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid

6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid (PubChem CID 54982276) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid
PubChem CID54982276
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid
SMILESCc1[nH]ncc1CNC(=O)NCCCCCC(=O)O
InChIInChI=1S/C12H20N4O3/c1-9-10(8-15-16-9)7-14-12(19)13-6-4-2-3-5-11(17)18/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyDPJNOTWKEKOIPR-UHFFFAOYSA-N
XLogP1.16
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 79801201
1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 54896846
7-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]heptanamide
CID 54896863
2,2-diethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 54896891
6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid
CID 54896892
(2S)-3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 54982040
4-hydroxy-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982041
2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 54982042
2-[1-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 54982089
6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid
CID 54982180
1-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 54982183
1-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 54982184

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid?
The IUPAC name of 6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid (CID 54982276) is 6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid is Cc1[nH]ncc1CNC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid?
The InChIKey is DPJNOTWKEKOIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-9-10(8-15-16-9)7-14-12(19)13-6-4-2-3-5-11(17)18/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H2,13,14,19).
What are the key properties of 6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid?
6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid has a molecular weight of 268.32 g/mol, XLogP of 1.16, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 54982276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).