4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline

C16H14ClN3 — CID 142784777

IUPAC4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2ccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H14ClN3/c17-14-5-3-13(4-6-14)16-9-10-20(19-16)11-12-1-7-15(18)8-2-12/h1-10H,11,18H2
InChIKeyUBBRAMOOUZXAOE-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.83
Rot. Bonds3

About 4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline

4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline (PubChem CID 142784777) has the molecular formula C16H14ClN3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline
PubChem CID142784777
Molecular FormulaC16H14ClN3
Molecular Weight283.76 g/mol
Exact Mass283.09
IUPAC Name4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2ccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H14ClN3/c17-14-5-3-13(4-6-14)16-9-10-20(19-16)11-12-1-7-15(18)8-2-12/h1-10H,11,18H2
InChIKeyUBBRAMOOUZXAOE-UHFFFAOYSA-N
XLogP3.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-chlorophenyl)pyrazol-1-yl]ethanamine
CID 50896468
3-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 175294530
4-[(3-phenylpyrazol-1-yl)methyl]phenol
CID 59752932
2-[3-[4-(chloromethyl)phenyl]pyrazol-1-yl]ethanamine
CID 174664532
4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline
CID 11257068
1-ethyl-3-(4-ethylphenyl)pyrazole
CID 70954966
3-(1,3-benzodioxol-5-yl)-1-[(3,4-dichlorophenyl)methyl]pyrazole
CID 1481709
3-(4-fluorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole
CID 141039468
3-[(4-aminophenyl)methyl]-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-one
CID 66636570
1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole
CID 56561715
4-(tetrazol-1-ylmethyl)aniline
CID 10374929
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline?
The IUPAC name of 4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline (CID 142784777) is 4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline?
The canonical SMILES for 4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline is Nc1ccc(Cn2ccc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline?
The InChIKey is UBBRAMOOUZXAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3/c17-14-5-3-13(4-6-14)16-9-10-20(19-16)11-12-1-7-15(18)8-2-12/h1-10H,11,18H2.
What are the key properties of 4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline?
4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline has a molecular weight of 283.76 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline is sourced from PubChem (CID 142784777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).