trans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

C12H17N3O3 — CID 129379175

IUPACtrans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(NC(=O)[C@H]2CCC[C@H](C(=O)O)C2)n1
InChIInChI=1S/C12H17N3O3/c1-15-6-5-10(14-15)13-11(16)8-3-2-4-9(7-8)12(17)18/h5-6,8-9H,2-4,7H2,1H3,(H,17,18)(H,13,14,16)/t8-,9-/m0/s1
InChIKeyVAUWZUIHQXBVHZ-IUCAKERBSA-N
MW251.29 g/mol
LogP1.25
Rot. Bonds3

About trans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 129379175) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID129379175
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nametrans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(NC(=O)[C@H]2CCC[C@H](C(=O)O)C2)n1
InChIInChI=1S/C12H17N3O3/c1-15-6-5-10(14-15)13-11(16)8-3-2-4-9(7-8)12(17)18/h5-6,8-9H,2-4,7H2,1H3,(H,17,18)(H,13,14,16)/t8-,9-/m0/s1
InChIKeyVAUWZUIHQXBVHZ-IUCAKERBSA-N
XLogP1.25
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-methylpyrazol-3-yl)cyclopropanecarboxamide
CID 19405001
3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782962
3-[(2-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55235020
3-(pyridin-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789939
1-(2,2-dimethylpropanoyl)-N-(1-methylpyrazol-3-yl)piperidine-4-carboxamide
CID 18152716
(3S)-N-(1-methylpyrazol-3-yl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 37000668
tert-butyl 3-[(1-methylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 18152683
1-(4-fluorophenyl)sulfonyl-N-(1-methylpyrazol-3-yl)piperidine-3-carboxamide
CID 51238050
2-(4-chlorophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 19405064
cis-(1S,2R)-2-(4-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 94814319
1-cyclopropyl-3-(1-methylpyrazol-3-yl)urea
CID 115576603
3-amino-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]cyclohexane-1-carboxamide;dihydrochloride
CID 119870150

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 129379175) is trans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is Cn1ccc(NC(=O)[C@H]2CCC[C@H](C(=O)O)C2)n1.
What is the InChIKey of trans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is VAUWZUIHQXBVHZ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-15-6-5-10(14-15)13-11(16)8-3-2-4-9(7-8)12(17)18/h5-6,8-9H,2-4,7H2,1H3,(H,17,18)(H,13,14,16)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(1-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129379175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).