3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline

C11H12ClN3 — CID 61036281

IUPAC3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline
SMILESCc1c(N)cccc1Cn1cc(Cl)cn1
InChIInChI=1S/C11H12ClN3/c1-8-9(3-2-4-11(8)13)6-15-7-10(12)5-14-15/h2-5,7H,6,13H2,1H3
InChIKeyZVBSEAQRJQVHTP-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.48
Rot. Bonds2

About 3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline

3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline (PubChem CID 61036281) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline
PubChem CID61036281
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline
SMILESCc1c(N)cccc1Cn1cc(Cl)cn1
InChIInChI=1S/C11H12ClN3/c1-8-9(3-2-4-11(8)13)6-15-7-10(12)5-14-15/h2-5,7H,6,13H2,1H3
InChIKeyZVBSEAQRJQVHTP-UHFFFAOYSA-N
XLogP2.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline
CID 61036280
N-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine
CID 103111130
3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile
CID 103912311
3-(indazol-1-ylmethyl)-2-methylaniline
CID 62141477
3-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 135971277
[2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
CID 165479602
2-[3-(4-chloropyrazol-1-yl)propoxy]aniline
CID 54909442
1-[(2-chloro-3-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole
CID 112654315
ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate
CID 81498202
2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline
CID 61384653
ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107347740
3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide
CID 61035925

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline?
The IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline (CID 61036281) is 3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline.
What is the SMILES notation for 3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline?
The canonical SMILES for 3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline is Cc1c(N)cccc1Cn1cc(Cl)cn1.
What is the InChIKey of 3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline?
The InChIKey is ZVBSEAQRJQVHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-8-9(3-2-4-11(8)13)6-15-7-10(12)5-14-15/h2-5,7H,6,13H2,1H3.
What are the key properties of 3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline?
3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline has a molecular weight of 221.69 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline is sourced from PubChem (CID 61036281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).