(2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid

C12H20N4O3 — CID 107146663

IUPAC(2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1cn(C)nc1C)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-4-5-6-9(11(17)18)13-12(19)14-10-7-16(3)15-8(10)2/h7,9H,4-6H2,1-3H3,(H,17,18)(H2,13,14,19)/t9-/m0/s1
InChIKeyLQHQBXMMYPIPLH-VIFPVBQESA-N
MW268.32 g/mol
LogP1.49
Rot. Bonds6

About (2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid

(2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid (PubChem CID 107146663) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is (2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid
PubChem CID107146663
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name(2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1cn(C)nc1C)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-4-5-6-9(11(17)18)13-12(19)14-10-7-16(3)15-8(10)2/h7,9H,4-6H2,1-3H3,(H,17,18)(H2,13,14,19)/t9-/m0/s1
InChIKeyLQHQBXMMYPIPLH-VIFPVBQESA-N
XLogP1.49
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]hexanoic acid
CID 107464187
(2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107829412
(2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid
CID 107145410
(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid
CID 107464180
(2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 107146519
2-[(1-methylpyrazol-4-yl)carbamoylamino]pentanoic acid
CID 61198130
2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 61196684
(2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid
CID 107589159
2-[(2,5-dichlorophenyl)carbamoylamino]hexanoic acid
CID 43555003
(2S)-2-[[2-(methoxymethyl)phenyl]carbamoylamino]hexanoic acid
CID 107145726
2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474760
N-(1,3-dimethylpyrazol-4-yl)-2-(propylamino)acetamide
CID 102805551

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid (CID 107146663) is (2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)Nc1cn(C)nc1C)C(=O)O.
What is the InChIKey of (2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid?
The InChIKey is LQHQBXMMYPIPLH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-5-6-9(11(17)18)13-12(19)14-10-7-16(3)15-8(10)2/h7,9H,4-6H2,1-3H3,(H,17,18)(H2,13,14,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid?
(2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid has a molecular weight of 268.32 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 107146663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).