trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate

C15H22N3O3- — CID 7732547

IUPACtrans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate
SMILESCCn1ncc(CNC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c1C
InChIInChI=1S/C15H23N3O3/c1-3-18-10(2)11(9-17-18)8-16-14(19)12-6-4-5-7-13(12)15(20)21/h9,12-13H,3-8H2,1-2H3,(H,16,19)(H,20,21)/p-1/t12-,13-/m0/s1
InChIKeyLNPCAYHRSHFACD-STQMWFEESA-M
MW292.36 g/mol
LogP0.38
Rot. Bonds5

About trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate

trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate (PubChem CID 7732547) has the molecular formula C15H22N3O3- and a molecular weight of 292.36 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate
PubChem CID7732547
Molecular FormulaC15H22N3O3-
Molecular Weight292.36 g/mol
Exact Mass292.17
IUPAC Nametrans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate
SMILESCCn1ncc(CNC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c1C
InChIInChI=1S/C15H23N3O3/c1-3-18-10(2)11(9-17-18)8-16-14(19)12-6-4-5-7-13(12)15(20)21/h9,12-13H,3-8H2,1-2H3,(H,16,19)(H,20,21)/p-1/t12-,13-/m0/s1
InChIKeyLNPCAYHRSHFACD-STQMWFEESA-M
XLogP0.38
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate (CID 7732547) is trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate is CCn1ncc(CNC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c1C.
What is the InChIKey of trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate?
The InChIKey is LNPCAYHRSHFACD-STQMWFEESA-M. The full InChI is InChI=1S/C15H23N3O3/c1-3-18-10(2)11(9-17-18)8-16-14(19)12-6-4-5-7-13(12)15(20)21/h9,12-13H,3-8H2,1-2H3,(H,16,19)(H,20,21)/p-1/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate?
trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 7732547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).