4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid

C18H27N3O4 — CID 120529970

IUPAC4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)NC2(C(=O)O)CCC(C)CC2)cnn1C1CCOCC1
InChIInChI=1S/C18H27N3O4/c1-12-3-7-18(8-4-12,17(23)24)20-16(22)15-11-19-21(13(15)2)14-5-9-25-10-6-14/h11-12,14H,3-10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyGTXAVTKQWGXSOZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.31
Rot. Bonds4

About 4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid

4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120529970) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120529970
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1c(C(=O)NC2(C(=O)O)CCC(C)CC2)cnn1C1CCOCC1
InChIInChI=1S/C18H27N3O4/c1-12-3-7-18(8-4-12,17(23)24)20-16(22)15-11-19-21(13(15)2)14-5-9-25-10-6-14/h11-12,14H,3-10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyGTXAVTKQWGXSOZ-UHFFFAOYSA-N
XLogP2.31
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120538619
5-[[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 120527209
(2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid
CID 120517383
4-methyl-1-[(2-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 43341470
1-[(3-chloropyridine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 66462007
[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-(2,5,5-trimethylmorpholin-4-yl)methanone
CID 126767274
1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43341465
(3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid
CID 120531556
4-methyl-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120530058
1-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43341402
4-methyl-1-(morpholine-4-carbonylamino)cyclohexane-1-carboxylic acid
CID 61186956
1-[(2,3-dihydroxybenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 114343273

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 120529970) is 4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1c(C(=O)NC2(C(=O)O)CCC(C)CC2)cnn1C1CCOCC1.
What is the InChIKey of 4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is GTXAVTKQWGXSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12-3-7-18(8-4-12,17(23)24)20-16(22)15-11-19-21(13(15)2)14-5-9-25-10-6-14/h11-12,14H,3-10H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120529970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).