2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline

C13H13ClFN3 — CID 171921734

IUPAC2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline
SMILESNc1cc(-c2cnn(CC3CC3)c2)c(F)cc1Cl
InChIInChI=1S/C13H13ClFN3/c14-11-4-12(15)10(3-13(11)16)9-5-17-18(7-9)6-8-1-2-8/h3-5,7-8H,1-2,6,16H2
InChIKeyJHFJYZNKUFUULU-UHFFFAOYSA-N
MW265.72 g/mol
LogP3.33
Rot. Bonds3

About 2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline

2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline (PubChem CID 171921734) has the molecular formula C13H13ClFN3 and a molecular weight of 265.72 g/mol. Its IUPAC name is 2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline.

Molecular Properties

Compound Name2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline
PubChem CID171921734
Molecular FormulaC13H13ClFN3
Molecular Weight265.72 g/mol
Exact Mass265.08
IUPAC Name2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline
SMILESNc1cc(-c2cnn(CC3CC3)c2)c(F)cc1Cl
InChIInChI=1S/C13H13ClFN3/c14-11-4-12(15)10(3-13(11)16)9-5-17-18(7-9)6-8-1-2-8/h3-5,7-8H,1-2,6,16H2
InChIKeyJHFJYZNKUFUULU-UHFFFAOYSA-N
XLogP3.33
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 53.33
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 2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline?
The IUPAC name of 2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline (CID 171921734) is 2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline.
What is the SMILES notation for 2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline?
The canonical SMILES for 2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline is Nc1cc(-c2cnn(CC3CC3)c2)c(F)cc1Cl.
What is the InChIKey of 2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline?
The InChIKey is JHFJYZNKUFUULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3/c14-11-4-12(15)10(3-13(11)16)9-5-17-18(7-9)6-8-1-2-8/h3-5,7-8H,1-2,6,16H2.
What are the key properties of 2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline?
2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline has a molecular weight of 265.72 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline is sourced from PubChem (CID 171921734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).