(1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H17N3O3 — CID 757107

IUPAC(1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCn1cc(CNC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cn1
InChIInChI=1S/C13H17N3O3/c1-16-8-9(7-15-16)6-14-12(17)10-4-2-3-5-11(10)13(18)19/h2-3,7-8,10-11H,4-6H2,1H3,(H,14,17)(H,18,19)/t10-,11-/m0/s1
InChIKeyNVKJMMZZYDHHBL-QWRGUYRKSA-N
MW263.30 g/mol
LogP0.70
Rot. Bonds4

About (1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 757107) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID757107
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCn1cc(CNC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cn1
InChIInChI=1S/C13H17N3O3/c1-16-8-9(7-15-16)6-14-12(17)10-4-2-3-5-11(10)13(18)19/h2-3,7-8,10-11H,4-6H2,1H3,(H,14,17)(H,18,19)/t10-,11-/m0/s1
InChIKeyNVKJMMZZYDHHBL-QWRGUYRKSA-N
XLogP0.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 757107) is (1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is Cn1cc(CNC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cn1.
What is the InChIKey of (1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NVKJMMZZYDHHBL-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-16-8-9(7-15-16)6-14-12(17)10-4-2-3-5-11(10)13(18)19/h2-3,7-8,10-11H,4-6H2,1H3,(H,14,17)(H,18,19)/t10-,11-/m0/s1.
What are the key properties of (1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(1-methylpyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 757107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).