1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine

C16H22ClN3 — CID 105041777

IUPAC1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine
SMILESCCC(c1ccccc1)C(N)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C16H22ClN3/c1-4-13(12-8-6-5-7-9-12)15(18)16-14(17)10-19-20(16)11(2)3/h5-11,13,15H,4,18H2,1-3H3
InChIKeyQBWBOZNMFIYUKQ-UHFFFAOYSA-N
MW291.83 g/mol
LogP4.31
Rot. Bonds5

About 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine (PubChem CID 105041777) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine
PubChem CID105041777
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine
SMILESCCC(c1ccccc1)C(N)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C16H22ClN3/c1-4-13(12-8-6-5-7-9-12)15(18)16-14(17)10-19-20(16)11(2)3/h5-11,13,15H,4,18H2,1-3H3
InChIKeyQBWBOZNMFIYUKQ-UHFFFAOYSA-N
XLogP4.31
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-ethoxypropan-1-amine
CID 114652830
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanamine
CID 114646624
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-ethoxyethanamine
CID 114655949
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-phenylbutan-1-amine
CID 105042151
1-(4-methoxy-1-methylpyrazol-5-yl)-2-phenylbutan-1-amine
CID 105047114
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-ethoxy-2-methylbutan-1-amine
CID 114661599
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one
CID 115804834
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-methylbutan-1-ol
CID 114635180
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-fluorophenyl)methanamine
CID 114646229
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)propan-1-ol
CID 164658431
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-ol
CID 114635606
1-(4-methoxy-1-propylpyrazol-5-yl)-2-phenylbutan-1-amine
CID 105048844

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine?
The IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine (CID 105041777) is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine.
What is the SMILES notation for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine?
The canonical SMILES for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine is CCC(c1ccccc1)C(N)c1c(Cl)cnn1C(C)C.
What is the InChIKey of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine?
The InChIKey is QBWBOZNMFIYUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-4-13(12-8-6-5-7-9-12)15(18)16-14(17)10-19-20(16)11(2)3/h5-11,13,15H,4,18H2,1-3H3.
What are the key properties of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine?
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine has a molecular weight of 291.83 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-amine is sourced from PubChem (CID 105041777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).