2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid

C16H25N3O3 — CID 120546386

IUPAC2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(C)c1CC(=O)NC1(C)CCCCC1C(=O)O
InChIInChI=1S/C16H25N3O3/c1-10-12(11(2)19(4)18-10)9-14(20)17-16(3)8-6-5-7-13(16)15(21)22/h13H,5-9H2,1-4H3,(H,17,20)(H,21,22)
InChIKeyPBETWTQOCZRIFP-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.73
Rot. Bonds4

About 2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid

2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120546386) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120546386
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(C)c1CC(=O)NC1(C)CCCCC1C(=O)O
InChIInChI=1S/C16H25N3O3/c1-10-12(11(2)19(4)18-10)9-14(20)17-16(3)8-6-5-7-13(16)15(21)22/h13H,5-9H2,1-4H3,(H,17,20)(H,21,22)
InChIKeyPBETWTQOCZRIFP-UHFFFAOYSA-N
XLogP1.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(hydroxymethyl)cyclopentyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 62519330
N-cyclohexyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 18129488
2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120545195
2-methyl-2-[[2-(4-methylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120546221
N-ethyl-1-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxamide
CID 51090428
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 66031336
2-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cyclobutyl]acetic acid
CID 81165071
2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120545841
2-methyl-2-[3-(2-methylpyrazol-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120546524
N-(4-methylcyclohexyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 36908003
2-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545480
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid
CID 43360913

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 120546386) is 2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid is Cc1nn(C)c(C)c1CC(=O)NC1(C)CCCCC1C(=O)O.
What is the InChIKey of 2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is PBETWTQOCZRIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10-12(11(2)19(4)18-10)9-14(20)17-16(3)8-6-5-7-13(16)15(21)22/h13H,5-9H2,1-4H3,(H,17,20)(H,21,22).
What are the key properties of 2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120546386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).