1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine

C16H28ClN3O — CID 114661940

IUPAC1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine
SMILESCNC(c1c(Cl)cnn1C(C)C)C1(OC)CCC(C)CC1
InChIInChI=1S/C16H28ClN3O/c1-11(2)20-14(13(17)10-19-20)15(18-4)16(21-5)8-6-12(3)7-9-16/h10-12,15,18H,6-9H2,1-5H3
InChIKeyCVRQMQYBHVWGEK-UHFFFAOYSA-N
MW313.87 g/mol
LogP3.97
Rot. Bonds5

About 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine (PubChem CID 114661940) has the molecular formula C16H28ClN3O and a molecular weight of 313.87 g/mol. Its IUPAC name is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine
PubChem CID114661940
Molecular FormulaC16H28ClN3O
Molecular Weight313.87 g/mol
Exact Mass313.19
IUPAC Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine
SMILESCNC(c1c(Cl)cnn1C(C)C)C1(OC)CCC(C)CC1
InChIInChI=1S/C16H28ClN3O/c1-11(2)20-14(13(17)10-19-20)15(18-4)16(21-5)8-6-12(3)7-9-16/h10-12,15,18H,6-9H2,1-5H3
InChIKeyCVRQMQYBHVWGEK-UHFFFAOYSA-N
XLogP3.97
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-methylpyrazol-5-yl)-1-(1-methoxy-4,4-dimethylcyclohexyl)-N-methylmethanamine
CID 114662031
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(1-methylcyclohexyl)methanamine
CID 106830598
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[1-(dimethylamino)-4-methylcyclohexyl]methanol
CID 114644578
1-(4-chloro-1-propylpyrazol-5-yl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylmethanamine
CID 114661992
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine
CID 114655530
1-(1-methoxy-4-methylcyclohexyl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 116766518
1-(1-methoxy-4-methylcyclohexyl)-N-methyl-1-pyridin-3-ylmethanamine
CID 116766472
(4-chloro-1-propylpyrazol-5-yl)-(1-methoxy-4-methylcyclohexyl)methanamine
CID 114661932
[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclopentyl)methyl]hydrazine
CID 105336781
[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(1-ethoxycyclopentyl)methyl]hydrazine
CID 105275862
1-(5-chloro-2-methoxyphenyl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine
CID 116766450
[1-(1-methoxy-4-methylcyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105277166

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine?
The IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine (CID 114661940) is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine is CNC(c1c(Cl)cnn1C(C)C)C1(OC)CCC(C)CC1.
What is the InChIKey of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine?
The InChIKey is CVRQMQYBHVWGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3O/c1-11(2)20-14(13(17)10-19-20)15(18-4)16(21-5)8-6-12(3)7-9-16/h10-12,15,18H,6-9H2,1-5H3.
What are the key properties of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine?
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine has a molecular weight of 313.87 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine is sourced from PubChem (CID 114661940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).