2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine

C15H23Cl2N3 — CID 114665693

IUPAC2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Cl)c1C1=CC(Cl)CC(C)(C)C1
InChIInChI=1S/C15H23Cl2N3/c1-15(2)8-11(7-12(16)9-15)14-13(17)10-18-20(14)6-5-19(3)4/h7,10,12H,5-6,8-9H2,1-4H3
InChIKeyGMQMBNZWMXKIRF-UHFFFAOYSA-N
MW316.28 g/mol
LogP3.91
Rot. Bonds4

About 2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 114665693) has the molecular formula C15H23Cl2N3 and a molecular weight of 316.28 g/mol. Its IUPAC name is 2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID114665693
Molecular FormulaC15H23Cl2N3
Molecular Weight316.28 g/mol
Exact Mass315.13
IUPAC Name2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Cl)c1C1=CC(Cl)CC(C)(C)C1
InChIInChI=1S/C15H23Cl2N3/c1-15(2)8-11(7-12(16)9-15)14-13(17)10-18-20(14)6-5-19(3)4/h7,10,12H,5-6,8-9H2,1-4H3
InChIKeyGMQMBNZWMXKIRF-UHFFFAOYSA-N
XLogP3.91
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(aminomethyl)-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114652025
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylthiolan-3-ol
CID 114636853
2-[4-bromo-5-(3-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114665738
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol
CID 114635932
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,2,3,3-tetramethylcyclopropyl)methanol
CID 115834273
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde
CID 114662453
4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde
CID 114640197
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]cycloheptan-1-ol
CID 114633263
2-[5-[amino-(2,2-dimethylcyclopentyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 107190917
1-[2-(dimethylamino)ethyl]-N-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
CID 65356738
2-[5-[2-(aminomethyl)cyclopentyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114666556
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-propan-2-ylcyclobutan-1-ol
CID 103564281

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine (CID 114665693) is 2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1ncc(Cl)c1C1=CC(Cl)CC(C)(C)C1.
What is the InChIKey of 2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is GMQMBNZWMXKIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2N3/c1-15(2)8-11(7-12(16)9-15)14-13(17)10-18-20(14)6-5-19(3)4/h7,10,12H,5-6,8-9H2,1-4H3.
What are the key properties of 2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 316.28 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 114665693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).