4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline

C16H13BrClN3 — CID 107619206

IUPAC4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline
SMILESClc1cc(NCc2cnn(-c3ccccc3)c2)ccc1Br
InChIInChI=1S/C16H13BrClN3/c17-15-7-6-13(8-16(15)18)19-9-12-10-20-21(11-12)14-4-2-1-3-5-14/h1-8,10-11,19H,9H2
InChIKeyIQODSPLGFCQMJK-UHFFFAOYSA-N
MW362.66 g/mol
LogP4.90
Rot. Bonds4

About 4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline

4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline (PubChem CID 107619206) has the molecular formula C16H13BrClN3 and a molecular weight of 362.66 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline
PubChem CID107619206
Molecular FormulaC16H13BrClN3
Molecular Weight362.66 g/mol
Exact Mass361.00
IUPAC Name4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline
SMILESClc1cc(NCc2cnn(-c3ccccc3)c2)ccc1Br
InChIInChI=1S/C16H13BrClN3/c17-15-7-6-13(8-16(15)18)19-9-12-10-20-21(11-12)14-4-2-1-3-5-14/h1-8,10-11,19H,9H2
InChIKeyIQODSPLGFCQMJK-UHFFFAOYSA-N
XLogP4.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.66
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 43824580
4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline
CID 107631770
5-bromo-2-chloro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 134036052
N-[(1-phenylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 103746202
1-phenyl-4-propylpyrazole
CID 12902534
4-(2-chloroethyl)-1-phenylpyrazole
CID 64867718
2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 112821059
4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline
CID 107619978
3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28938086
2-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]aniline
CID 43823571
1-(3-methylphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 28663771
N-[[1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-pyrazol-1-ylaniline
CID 146095566

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline (CID 107619206) is 4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline is Clc1cc(NCc2cnn(-c3ccccc3)c2)ccc1Br.
What is the InChIKey of 4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline?
The InChIKey is IQODSPLGFCQMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3/c17-15-7-6-13(8-16(15)18)19-9-12-10-20-21(11-12)14-4-2-1-3-5-14/h1-8,10-11,19H,9H2.
What are the key properties of 4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline?
4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline has a molecular weight of 362.66 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[(1-phenylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 107619206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).