4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine

C12H20ClN3 — CID 81321609

IUPAC4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine
SMILESCC1CC(C)(C)CCC1n1ncc(Cl)c1N
InChIInChI=1S/C12H20ClN3/c1-8-6-12(2,3)5-4-10(8)16-11(14)9(13)7-15-16/h7-8,10H,4-6,14H2,1-3H3
InChIKeyPPECHEDZBHBCFI-UHFFFAOYSA-N
MW241.77 g/mol
LogP3.51
Rot. Bonds1

About 4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine

4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine (PubChem CID 81321609) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is 4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine
PubChem CID81321609
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC Name4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine
SMILESCC1CC(C)(C)CCC1n1ncc(Cl)c1N
InChIInChI=1S/C12H20ClN3/c1-8-6-12(2,3)5-4-10(8)16-11(14)9(13)7-15-16/h7-8,10H,4-6,14H2,1-3H3
InChIKeyPPECHEDZBHBCFI-UHFFFAOYSA-N
XLogP3.51
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine?
The IUPAC name of 4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine (CID 81321609) is 4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine.
What is the SMILES notation for 4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine?
The canonical SMILES for 4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine is CC1CC(C)(C)CCC1n1ncc(Cl)c1N.
What is the InChIKey of 4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine?
The InChIKey is PPECHEDZBHBCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-8-6-12(2,3)5-4-10(8)16-11(14)9(13)7-15-16/h7-8,10H,4-6,14H2,1-3H3.
What are the key properties of 4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine?
4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine has a molecular weight of 241.77 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,4,4-trimethylcyclohexyl)pyrazol-5-amine is sourced from PubChem (CID 81321609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).