2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline

C13H16ClN3 — CID 137457243

IUPAC2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline
SMILESCC(C)Nc1cccc(-c2cnn(C)c2)c1Cl
InChIInChI=1S/C13H16ClN3/c1-9(2)16-12-6-4-5-11(13(12)14)10-7-15-17(3)8-10/h4-9,16H,1-3H3
InChIKeyXYSDRBZLABSGFO-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.56
Rot. Bonds3

About 2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline

2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline (PubChem CID 137457243) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline
PubChem CID137457243
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline
SMILESCC(C)Nc1cccc(-c2cnn(C)c2)c1Cl
InChIInChI=1S/C13H16ClN3/c1-9(2)16-12-6-4-5-11(13(12)14)10-7-15-17(3)8-10/h4-9,16H,1-3H3
InChIKeyXYSDRBZLABSGFO-UHFFFAOYSA-N
XLogP3.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-methylsulfanylphenyl]formamide
CID 146580772
4-(2-fluoro-3-propan-2-ylphenyl)-1-methylpyrazole
CID 121383013
[2-(1-methylpyrazol-4-yl)phenyl]phosphane
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1-methyl-4-naphthalen-1-ylpyrazole
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CID 171086483
1-methyl-4-(4-phenylphenyl)pyrazole
CID 135064285
1-[2-(1-methylpyrazol-4-yl)phenyl]-3-phenylurea
CID 5111829
1-methyl-N-propan-2-ylpyrazol-4-amine;hydrochloride
CID 155858284
4-(4-chloro-1H-pyrrol-3-yl)-1-methylpyrazole
CID 144831547
[2-methyl-3-(1-methylpyrazol-4-yl)phenyl]methanamine
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2-methoxy-6-(1-methylpyrazol-4-yl)phenol
CID 83130518

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline?
The IUPAC name of 2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline (CID 137457243) is 2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline.
What is the SMILES notation for 2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline?
The canonical SMILES for 2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline is CC(C)Nc1cccc(-c2cnn(C)c2)c1Cl.
What is the InChIKey of 2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline?
The InChIKey is XYSDRBZLABSGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9(2)16-12-6-4-5-11(13(12)14)10-7-15-17(3)8-10/h4-9,16H,1-3H3.
What are the key properties of 2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline?
2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline has a molecular weight of 249.75 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline is sourced from PubChem (CID 137457243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).