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

C13H16ClN3 — CID 103818064

IUPAC3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2cccc(Cl)c2)cn1
InChIInChI=1S/C13H16ClN3/c1-2-6-17-10-11(9-16-17)8-15-13-5-3-4-12(14)7-13/h3-5,7,9-10,15H,2,6,8H2,1H3
InChIKeyGHDJXZRXLMJSRO-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.56
Rot. Bonds5

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

3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline (PubChem CID 103818064) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline
PubChem CID103818064
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2cccc(Cl)c2)cn1
InChIInChI=1S/C13H16ClN3/c1-2-6-17-10-11(9-16-17)8-15-13-5-3-4-12(14)7-13/h3-5,7,9-10,15H,2,6,8H2,1H3
InChIKeyGHDJXZRXLMJSRO-UHFFFAOYSA-N
XLogP3.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol
CID 64830921
N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline
CID 43503102
1-propyl-4-[[3-(sulfamoylamino)anilino]methyl]pyrazole
CID 103571457
4-chloro-2-fluoro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571404
3-(2-methylpropoxy)-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103720534
1-propyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126965152
N-[(1-propylpyrazol-4-yl)methyl]-3-(tetrazol-1-yl)aniline
CID 103818160
3-imidazol-1-yl-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818766
2-fluoro-4-[(1-propylpyrazol-4-yl)methylamino]phenol
CID 103571528
1-ethyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126964986
4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 75518391
1-(3-chlorophenyl)-3-[(1-ethylpyrazol-4-yl)methyl]urea
CID 19326785

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline (CID 103818064) is 3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline is CCCn1cc(CNc2cccc(Cl)c2)cn1.
What is the InChIKey of 3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The InChIKey is GHDJXZRXLMJSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-2-6-17-10-11(9-16-17)8-15-13-5-3-4-12(14)7-13/h3-5,7,9-10,15H,2,6,8H2,1H3.
What are the key properties of 3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline?
3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline has a molecular weight of 249.75 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103818064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).