3-chloro-4-(1-ethylpyrazol-4-yl)aniline

C11H12ClN3 — CID 107615727

IUPAC3-chloro-4-(1-ethylpyrazol-4-yl)aniline
SMILESCCn1cc(-c2ccc(N)cc2Cl)cn1
InChIInChI=1S/C11H12ClN3/c1-2-15-7-8(6-14-15)10-4-3-9(13)5-11(10)12/h3-7H,2,13H2,1H3
InChIKeyYHUBDMRPRDVOTP-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.81
Rot. Bonds2

About 3-chloro-4-(1-ethylpyrazol-4-yl)aniline

3-chloro-4-(1-ethylpyrazol-4-yl)aniline (PubChem CID 107615727) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 3-chloro-4-(1-ethylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(1-ethylpyrazol-4-yl)aniline
PubChem CID107615727
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name3-chloro-4-(1-ethylpyrazol-4-yl)aniline
SMILESCCn1cc(-c2ccc(N)cc2Cl)cn1
InChIInChI=1S/C11H12ClN3/c1-2-15-7-8(6-14-15)10-4-3-9(13)5-11(10)12/h3-7H,2,13H2,1H3
InChIKeyYHUBDMRPRDVOTP-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-ethylpyrazol-4-yl)aniline?
The IUPAC name of 3-chloro-4-(1-ethylpyrazol-4-yl)aniline (CID 107615727) is 3-chloro-4-(1-ethylpyrazol-4-yl)aniline.
What is the SMILES notation for 3-chloro-4-(1-ethylpyrazol-4-yl)aniline?
The canonical SMILES for 3-chloro-4-(1-ethylpyrazol-4-yl)aniline is CCn1cc(-c2ccc(N)cc2Cl)cn1.
What is the InChIKey of 3-chloro-4-(1-ethylpyrazol-4-yl)aniline?
The InChIKey is YHUBDMRPRDVOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-2-15-7-8(6-14-15)10-4-3-9(13)5-11(10)12/h3-7H,2,13H2,1H3.
What are the key properties of 3-chloro-4-(1-ethylpyrazol-4-yl)aniline?
3-chloro-4-(1-ethylpyrazol-4-yl)aniline has a molecular weight of 221.69 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-ethylpyrazol-4-yl)aniline is sourced from PubChem (CID 107615727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).