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

C17H27N3O3 — CID 120544534

IUPAC1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(C)c1CCC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H27N3O3/c1-12-14(13(2)20(3)19-12)7-8-15(21)18-11-17(16(22)23)9-5-4-6-10-17/h4-11H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyFALNAWPLBRENNO-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.12
Rot. Bonds6

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

1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544534) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544534
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)c(C)c1CCC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H27N3O3/c1-12-14(13(2)20(3)19-12)7-8-15(21)18-11-17(16(22)23)9-5-4-6-10-17/h4-11H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyFALNAWPLBRENNO-UHFFFAOYSA-N
XLogP2.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544348
1-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362336
1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 122108610
N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 119620409
N-[(2R)-2-hydroxypropyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 83031321
2-[1-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]cyclobutyl]acetic acid
CID 81165071
3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid
CID 64888232
N-[2-(dimethylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 110685688
1-[[(1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543687
N-(pyridin-4-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 47134470
N-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94119173
N-(2-hydroxy-2-methylbutyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 65114850

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 120544534) is 1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid is Cc1nn(C)c(C)c1CCC(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is FALNAWPLBRENNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12-14(13(2)20(3)19-12)7-8-15(21)18-11-17(16(22)23)9-5-4-6-10-17/h4-11H2,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).