4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol

C17H21Cl2N3O — CID 78809954

IUPAC4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1CNC1CCC(O)CC1
InChIInChI=1S/C17H21Cl2N3O/c1-11-16(10-20-13-5-7-15(23)8-6-13)17(19)22(21-11)14-4-2-3-12(18)9-14/h2-4,9,13,15,20,23H,5-8,10H2,1H3
InChIKeyNPQYAGHGKRSAAS-UHFFFAOYSA-N
MW354.28 g/mol
LogP3.88
Rot. Bonds4

About 4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol

4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol (PubChem CID 78809954) has the molecular formula C17H21Cl2N3O and a molecular weight of 354.28 g/mol. Its IUPAC name is 4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol
PubChem CID78809954
Molecular FormulaC17H21Cl2N3O
Molecular Weight354.28 g/mol
Exact Mass353.11
IUPAC Name4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1CNC1CCC(O)CC1
InChIInChI=1S/C17H21Cl2N3O/c1-11-16(10-20-13-5-7-15(23)8-6-13)17(19)22(21-11)14-4-2-3-12(18)9-14/h2-4,9,13,15,20,23H,5-8,10H2,1H3
InChIKeyNPQYAGHGKRSAAS-UHFFFAOYSA-N
XLogP3.88
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol (CID 78809954) is 4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1CNC1CCC(O)CC1.
What is the InChIKey of 4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol?
The InChIKey is NPQYAGHGKRSAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O/c1-11-16(10-20-13-5-7-15(23)8-6-13)17(19)22(21-11)14-4-2-3-12(18)9-14/h2-4,9,13,15,20,23H,5-8,10H2,1H3.
What are the key properties of 4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol?
4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol has a molecular weight of 354.28 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol is sourced from PubChem (CID 78809954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).