3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine

C13H20ClN3 — CID 107383350

IUPAC3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine
SMILESCC(C)n1ncc(Cl)c1C1=CC(N)CCCC1
InChIInChI=1S/C13H20ClN3/c1-9(2)17-13(12(14)8-16-17)10-5-3-4-6-11(15)7-10/h7-9,11H,3-6,15H2,1-2H3
InChIKeyCPPBXGVLGVWHAN-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.40
Rot. Bonds2

About 3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine

3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine (PubChem CID 107383350) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine.

Molecular Properties

Compound Name3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine
PubChem CID107383350
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine
SMILESCC(C)n1ncc(Cl)c1C1=CC(N)CCCC1
InChIInChI=1S/C13H20ClN3/c1-9(2)17-13(12(14)8-16-17)10-5-3-4-6-11(15)7-10/h7-9,11H,3-6,15H2,1-2H3
InChIKeyCPPBXGVLGVWHAN-UHFFFAOYSA-N
XLogP3.40
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine?
The IUPAC name of 3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine (CID 107383350) is 3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine.
What is the SMILES notation for 3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine?
The canonical SMILES for 3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine is CC(C)n1ncc(Cl)c1C1=CC(N)CCCC1.
What is the InChIKey of 3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine?
The InChIKey is CPPBXGVLGVWHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-9(2)17-13(12(14)8-16-17)10-5-3-4-6-11(15)7-10/h7-9,11H,3-6,15H2,1-2H3.
What are the key properties of 3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine?
3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine has a molecular weight of 253.78 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine is sourced from PubChem (CID 107383350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).