1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine

C16H26ClN3 — CID 116661541

IUPAC1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
SMILESCCn1nc(C)c(Cl)c1CC(CC1=CCCCC1)NC
InChIInChI=1S/C16H26ClN3/c1-4-20-15(16(17)12(2)19-20)11-14(18-3)10-13-8-6-5-7-9-13/h8,14,18H,4-7,9-11H2,1-3H3
InChIKeyLBSQWBXOVARXDU-UHFFFAOYSA-N
MW295.86 g/mol
LogP3.89
Rot. Bonds6

About 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine (PubChem CID 116661541) has the molecular formula C16H26ClN3 and a molecular weight of 295.86 g/mol. Its IUPAC name is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
PubChem CID116661541
Molecular FormulaC16H26ClN3
Molecular Weight295.86 g/mol
Exact Mass295.18
IUPAC Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
SMILESCCn1nc(C)c(Cl)c1CC(CC1=CCCCC1)NC
InChIInChI=1S/C16H26ClN3/c1-4-20-15(16(17)12(2)19-20)11-14(18-3)10-13-8-6-5-7-9-13/h8,14,18H,4-7,9-11H2,1-3H3
InChIKeyLBSQWBXOVARXDU-UHFFFAOYSA-N
XLogP3.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.86
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine
CID 116661822
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine
CID 116661823
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105160040
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
CID 116660573
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)-N-methylpropan-2-amine
CID 103546885
1-(cyclohexen-1-yl)-3-(2,3-dichlorophenyl)-N-methylpropan-2-amine
CID 107309054
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215626
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79051152
[1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfanylpropan-2-yl]hydrazine
CID 105213762
1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
CID 103049107
4-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,2,3-trimethylbutan-1-amine
CID 81015787
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116661958

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine (CID 116661541) is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine is CCn1nc(C)c(Cl)c1CC(CC1=CCCCC1)NC.
What is the InChIKey of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine?
The InChIKey is LBSQWBXOVARXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3/c1-4-20-15(16(17)12(2)19-20)11-14(18-3)10-13-8-6-5-7-9-13/h8,14,18H,4-7,9-11H2,1-3H3.
What are the key properties of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine?
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine has a molecular weight of 295.86 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 116661541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).