1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid

C13H21N3O2S — CID 79634039

IUPAC1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(Sc2cnn(C)c2)C1
InChIInChI=1S/C13H21N3O2S/c1-3-14-13(12(17)18)6-4-5-10(7-13)19-11-8-15-16(2)9-11/h8-10,14H,3-7H2,1-2H3,(H,17,18)
InChIKeyNUXMWCLQKDNQGX-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.89
Rot. Bonds5

About 1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid

1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid (PubChem CID 79634039) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid
PubChem CID79634039
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(Sc2cnn(C)c2)C1
InChIInChI=1S/C13H21N3O2S/c1-3-14-13(12(17)18)6-4-5-10(7-13)19-11-8-15-16(2)9-11/h8-10,14H,3-7H2,1-2H3,(H,17,18)
InChIKeyNUXMWCLQKDNQGX-UHFFFAOYSA-N
XLogP1.89
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653952
1-(ethylamino)-3-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid
CID 79634682
1-(ethylamino)-3-ethylsulfanylcyclohexane-1-carboxylic acid
CID 79638049
1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 115383458
1-amino-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxamide
CID 79634834
1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid
CID 79654188
1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid
CID 114234386
3-(4-chloropyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79637295
3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634793
3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79654443
1-amino-3-(1-methylpyrazol-4-yl)sulfanylcyclopentane-1-carboxamide
CID 79654187
3-cyclopentylsulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79653885

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid (CID 79634039) is 1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid is CCNC1(C(=O)O)CCCC(Sc2cnn(C)c2)C1.
What is the InChIKey of 1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is NUXMWCLQKDNQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-14-13(12(17)18)6-4-5-10(7-13)19-11-8-15-16(2)9-11/h8-10,14H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid?
1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 283.40 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79634039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).