(1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H21N3O3 — CID 51851312

IUPAC(1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1c([C@H](C)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cnn1C
InChIInChI=1S/C15H21N3O3/c1-9(13-8-16-18(3)10(13)2)17-14(19)11-6-4-5-7-12(11)15(20)21/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,17,19)(H,20,21)/t9-,11-,12-/m0/s1
InChIKeyDEWUHCPZILOYTQ-DLOVCJGASA-N
MW291.35 g/mol
LogP1.57
Rot. Bonds4

About (1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 51851312) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID51851312
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1c([C@H](C)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cnn1C
InChIInChI=1S/C15H21N3O3/c1-9(13-8-16-18(3)10(13)2)17-14(19)11-6-4-5-7-12(11)15(20)21/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,17,19)(H,20,21)/t9-,11-,12-/m0/s1
InChIKeyDEWUHCPZILOYTQ-DLOVCJGASA-N
XLogP1.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-4-oxobutanoic acid
CID 841483
6-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
CID 4278360
6-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 19577749
6-({4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 44820941
6-({[1-(1,3-Dimethyl-1H-pyrazol-4-YL)ethyl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
CID 44820956
(1R,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 757104
(1R,6R)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 757106
(1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 757107
(1S,6R)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 757112
cis-(1R,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1257858
trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1257860
trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1257862

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 51851312) is (1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1c([C@H](C)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cnn1C.
What is the InChIKey of (1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DEWUHCPZILOYTQ-DLOVCJGASA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9(13-8-16-18(3)10(13)2)17-14(19)11-6-4-5-7-12(11)15(20)21/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,17,19)(H,20,21)/t9-,11-,12-/m0/s1.
What are the key properties of (1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 51851312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).