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

C18H27N3O4 — CID 120538619

IUPAC1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
SMILESCc1c(C(=O)NC2(C(=O)O)CCCCCC2)cnn1C1CCOCC1
InChIInChI=1S/C18H27N3O4/c1-13-15(12-19-21(13)14-6-10-25-11-7-14)16(22)20-18(17(23)24)8-4-2-3-5-9-18/h12,14H,2-11H2,1H3,(H,20,22)(H,23,24)
InChIKeyPEYOHWHXJOMTFM-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.45
Rot. Bonds4

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

1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 120538619) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
PubChem CID120538619
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
SMILESCc1c(C(=O)NC2(C(=O)O)CCCCCC2)cnn1C1CCOCC1
InChIInChI=1S/C18H27N3O4/c1-13-15(12-19-21(13)14-6-10-25-11-7-14)16(22)20-18(17(23)24)8-4-2-3-5-9-18/h12,14H,2-11H2,1H3,(H,20,22)(H,23,24)
InChIKeyPEYOHWHXJOMTFM-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120529970
1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120512739
1-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120515128
(2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid
CID 120517383
(3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid
CID 120531556
1-[(5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119132499
1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 120512689
[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-(2,5,5-trimethylmorpholin-4-yl)methanone
CID 126767274
N-[1-(2,3-difluorophenyl)ethyl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 146124298
N-(1-carbamothioylcyclopentyl)-1,5-dimethylpyrazole-4-carboxamide
CID 61120127
1-[(2-cyclopentylpyrazole-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530593
4-[(3-methylpyridine-4-carbonyl)amino]oxane-4-carboxylic acid
CID 114278637

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid (CID 120538619) is 1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid is Cc1c(C(=O)NC2(C(=O)O)CCCCCC2)cnn1C1CCOCC1.
What is the InChIKey of 1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is PEYOHWHXJOMTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-13-15(12-19-21(13)14-6-10-25-11-7-14)16(22)20-18(17(23)24)8-4-2-3-5-9-18/h12,14H,2-11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid?
1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).