methyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate

C15H22ClN3O2 — CID 79634425

IUPACmethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCCC(n2cc(Cl)c(C)n2)C1
InChIInChI=1S/C15H22ClN3O2/c1-10-13(16)9-19(18-10)12-4-3-7-15(8-12,14(20)21-2)17-11-5-6-11/h9,11-12,17H,3-8H2,1-2H3
InChIKeySSFZBMIZBMWYNE-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.62
Rot. Bonds4

About methyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate

methyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate (PubChem CID 79634425) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is methyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate
PubChem CID79634425
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Namemethyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCCC(n2cc(Cl)c(C)n2)C1
InChIInChI=1S/C15H22ClN3O2/c1-10-13(16)9-19(18-10)12-4-3-7-15(8-12,14(20)21-2)17-11-5-6-11/h9,11-12,17H,3-8H2,1-2H3
InChIKeySSFZBMIZBMWYNE-UHFFFAOYSA-N
XLogP2.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate (CID 79634425) is methyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate is COC(=O)C1(NC2CC2)CCCC(n2cc(Cl)c(C)n2)C1.
What is the InChIKey of methyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate?
The InChIKey is SSFZBMIZBMWYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-10-13(16)9-19(18-10)12-4-3-7-15(8-12,14(20)21-2)17-11-5-6-11/h9,11-12,17H,3-8H2,1-2H3.
What are the key properties of methyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate?
methyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79634425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).