5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid

C12H20N4O3 — CID 82848999

IUPAC5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)NCc1cnn(C)c1
InChIInChI=1S/C12H20N4O3/c1-9(4-3-5-11(17)18)15-12(19)13-6-10-7-14-16(2)8-10/h7-9H,3-6H2,1-2H3,(H,17,18)(H2,13,15,19)
InChIKeyNRKHIDUMQVAIBP-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.86
Rot. Bonds7

About 5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid

5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid (PubChem CID 82848999) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid
PubChem CID82848999
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)NCc1cnn(C)c1
InChIInChI=1S/C12H20N4O3/c1-9(4-3-5-11(17)18)15-12(19)13-6-10-7-14-16(2)8-10/h7-9H,3-6H2,1-2H3,(H,17,18)(H2,13,15,19)
InChIKeyNRKHIDUMQVAIBP-UHFFFAOYSA-N
XLogP0.86
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid
CID 82848263
3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689431
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
CID 115289250
5-methoxy-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 81084970
2-methyl-6-[(1-methylpyrazol-4-yl)methylamino]heptanoic acid
CID 65289043
3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 64895759
(2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719403
2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 103498022
2-[[(1-methylpyrazol-4-yl)methylcarbamoylamino]methyl]butanoic acid
CID 65221879
1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 111505196
5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 82848910
5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanoic acid
CID 82848419

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid?
The IUPAC name of 5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid (CID 82848999) is 5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for 5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid is CC(CCCC(=O)O)NC(=O)NCc1cnn(C)c1.
What is the InChIKey of 5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid?
The InChIKey is NRKHIDUMQVAIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-9(4-3-5-11(17)18)15-12(19)13-6-10-7-14-16(2)8-10/h7-9H,3-6H2,1-2H3,(H,17,18)(H2,13,15,19).
What are the key properties of 5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid?
5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 82848999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).