5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline

C16H19BrFN3 — CID 107592054

IUPAC5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)c(Br)cc1NCc1ccn(C2CCCC2)n1
InChIInChI=1S/C16H19BrFN3/c1-11-8-15(18)14(17)9-16(11)19-10-12-6-7-21(20-12)13-4-2-3-5-13/h6-9,13,19H,2-5,10H2,1H3
InChIKeyKOJPOHONZKLGIN-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.82
Rot. Bonds4

About 5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline

5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline (PubChem CID 107592054) has the molecular formula C16H19BrFN3 and a molecular weight of 352.25 g/mol. Its IUPAC name is 5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline
PubChem CID107592054
Molecular FormulaC16H19BrFN3
Molecular Weight352.25 g/mol
Exact Mass351.07
IUPAC Name5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)c(Br)cc1NCc1ccn(C2CCCC2)n1
InChIInChI=1S/C16H19BrFN3/c1-11-8-15(18)14(17)9-16(11)19-10-12-6-7-21(20-12)13-4-2-3-5-13/h6-9,13,19H,2-5,10H2,1H3
InChIKeyKOJPOHONZKLGIN-UHFFFAOYSA-N
XLogP4.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline
CID 65438089
2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
CID 81280452
2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline
CID 64801058
2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
CID 64800838
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-methylaniline
CID 19626027
3-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methylaniline
CID 64801006
5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methoxyaniline
CID 64800434
N-[(1-cyclopentylpyrazol-3-yl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 64801065
N-[(1-cyclopentylpyrazol-3-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 133386213
5-bromo-N-(cyclobutylmethyl)-4-fluoro-2-methylaniline
CID 107591726
5-bromo-N-(2-cyclohexylethyl)-4-fluoro-2-methylaniline
CID 107591544
N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methylbutan-2-amine
CID 64801383

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline?
The IUPAC name of 5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline (CID 107592054) is 5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline.
What is the SMILES notation for 5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline?
The canonical SMILES for 5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline is Cc1cc(F)c(Br)cc1NCc1ccn(C2CCCC2)n1.
What is the InChIKey of 5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline?
The InChIKey is KOJPOHONZKLGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3/c1-11-8-15(18)14(17)9-16(11)19-10-12-6-7-21(20-12)13-4-2-3-5-13/h6-9,13,19H,2-5,10H2,1H3.
What are the key properties of 5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline?
5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline has a molecular weight of 352.25 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline is sourced from PubChem (CID 107592054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).