3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid

C12H18ClN3O2 — CID 79637461

IUPAC3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(n2cc(Cl)c(C)n2)C1
InChIInChI=1S/C12H18ClN3O2/c1-8-10(13)7-16(15-8)9-4-3-5-12(6-9,14-2)11(17)18/h7,9,14H,3-6H2,1-2H3,(H,17,18)
InChIKeySDBVPSWJCKPTFH-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.00
Rot. Bonds3

About 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid

3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid (PubChem CID 79637461) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid
PubChem CID79637461
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(n2cc(Cl)c(C)n2)C1
InChIInChI=1S/C12H18ClN3O2/c1-8-10(13)7-16(15-8)9-4-3-5-12(6-9,14-2)11(17)18/h7,9,14H,3-6H2,1-2H3,(H,17,18)
InChIKeySDBVPSWJCKPTFH-UHFFFAOYSA-N
XLogP2.00
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79638065
3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclopentane-1-carboxamide
CID 79649186
3-(4-chloro-3-methylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxamide
CID 79637681
methyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate
CID 79634425
3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79637304
1-(methylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 79637825
3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile
CID 79625016
3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79637295
3-(4-chloro-3-methylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79624947
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 113336096
3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxamide
CID 79638137
1-(methylamino)-3-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid
CID 79641596

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid (CID 79637461) is 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid is CNC1(C(=O)O)CCCC(n2cc(Cl)c(C)n2)C1.
What is the InChIKey of 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid?
The InChIKey is SDBVPSWJCKPTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-8-10(13)7-16(15-8)9-4-3-5-12(6-9,14-2)11(17)18/h7,9,14H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid?
3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid has a molecular weight of 271.75 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79637461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).