3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine

C17H22ClN3 — CID 79003721

IUPAC3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine
SMILESCc1nn(C)c(C)c1CNC1CC(c2ccccc2Cl)C1
InChIInChI=1S/C17H22ClN3/c1-11-16(12(2)21(3)20-11)10-19-14-8-13(9-14)15-6-4-5-7-17(15)18/h4-7,13-14,19H,8-10H2,1-3H3
InChIKeyBWMFVOLVXLQEFQ-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.73
Rot. Bonds4

About 3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine

3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine (PubChem CID 79003721) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine
PubChem CID79003721
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine
SMILESCc1nn(C)c(C)c1CNC1CC(c2ccccc2Cl)C1
InChIInChI=1S/C17H22ClN3/c1-11-16(12(2)21(3)20-11)10-19-14-8-13(9-14)15-6-4-5-7-17(15)18/h4-7,13-14,19H,8-10H2,1-3H3
InChIKeyBWMFVOLVXLQEFQ-UHFFFAOYSA-N
XLogP3.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine (CID 79003721) is 3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine is Cc1nn(C)c(C)c1CNC1CC(c2ccccc2Cl)C1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine?
The InChIKey is BWMFVOLVXLQEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-11-16(12(2)21(3)20-11)10-19-14-8-13(9-14)15-6-4-5-7-17(15)18/h4-7,13-14,19H,8-10H2,1-3H3.
What are the key properties of 3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine?
3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine has a molecular weight of 303.84 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 79003721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).