(4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine

C12H13ClFN3 — CID 71247689

IUPAC(4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine
SMILESCCn1cc(C(N)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C12H13ClFN3/c1-2-17-7-9(6-16-17)12(15)8-3-4-10(13)11(14)5-8/h3-7,12H,2,15H2,1H3
InChIKeyDERMIZQIYOHVMS-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.74
Rot. Bonds3

About (4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine

(4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine (PubChem CID 71247689) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine
PubChem CID71247689
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name(4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine
SMILESCCn1cc(C(N)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C12H13ClFN3/c1-2-17-7-9(6-16-17)12(15)8-3-4-10(13)11(14)5-8/h3-7,12H,2,15H2,1H3
InChIKeyDERMIZQIYOHVMS-UHFFFAOYSA-N
XLogP2.74
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine?
The IUPAC name of (4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine (CID 71247689) is (4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine?
The canonical SMILES for (4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine is CCn1cc(C(N)c2ccc(Cl)c(F)c2)cn1.
What is the InChIKey of (4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine?
The InChIKey is DERMIZQIYOHVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-2-17-7-9(6-16-17)12(15)8-3-4-10(13)11(14)5-8/h3-7,12H,2,15H2,1H3.
What are the key properties of (4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine?
(4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine has a molecular weight of 253.71 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine is sourced from PubChem (CID 71247689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).