1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine

C16H28ClN3O — CID 114655310

IUPAC1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine
SMILESCNC(c1c(Cl)cnn1CCOC)C1CCC(C)(C)CC1
InChIInChI=1S/C16H28ClN3O/c1-16(2)7-5-12(6-8-16)14(18-3)15-13(17)11-19-20(15)9-10-21-4/h11-12,14,18H,5-10H2,1-4H3
InChIKeyQQPYWUQRXYOEBV-UHFFFAOYSA-N
MW313.87 g/mol
LogP3.66
Rot. Bonds6

About 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine (PubChem CID 114655310) has the molecular formula C16H28ClN3O and a molecular weight of 313.87 g/mol. Its IUPAC name is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine
PubChem CID114655310
Molecular FormulaC16H28ClN3O
Molecular Weight313.87 g/mol
Exact Mass313.19
IUPAC Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine
SMILESCNC(c1c(Cl)cnn1CCOC)C1CCC(C)(C)CC1
InChIInChI=1S/C16H28ClN3O/c1-16(2)7-5-12(6-8-16)14(18-3)15-13(17)11-19-20(15)9-10-21-4/h11-12,14,18H,5-10H2,1-4H3
InChIKeyQQPYWUQRXYOEBV-UHFFFAOYSA-N
XLogP3.66
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-cyclopentylmethyl]hydrazine
CID 105204303
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropylethanol
CID 114644981
1-(4,4-dimethylcyclohexyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114655317
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methanamine
CID 114658538
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
CID 114652496
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-cyclopentyl-N-methylmethanamine
CID 114648229
1-(4-chloro-1-propylpyrazol-5-yl)-1-cyclooctyl-N-methylmethanamine
CID 114658830
1-(4-chloro-1-propylpyrazol-5-yl)-1-cyclohexyl-N-methylmethanamine
CID 114647869
N-[6-bicyclo[3.1.0]hexanyl-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methyl]ethanamine
CID 105054640
N-[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 105054576
[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(oxan-2-yl)methyl]hydrazine
CID 105342345
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-pyridazin-4-ylmethanamine
CID 105190055

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine?
The IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine (CID 114655310) is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine.
What is the SMILES notation for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine?
The canonical SMILES for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine is CNC(c1c(Cl)cnn1CCOC)C1CCC(C)(C)CC1.
What is the InChIKey of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine?
The InChIKey is QQPYWUQRXYOEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3O/c1-16(2)7-5-12(6-8-16)14(18-3)15-13(17)11-19-20(15)9-10-21-4/h11-12,14,18H,5-10H2,1-4H3.
What are the key properties of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine?
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine has a molecular weight of 313.87 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine is sourced from PubChem (CID 114655310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).