3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine

C12H14ClN3O — CID 115055461

IUPAC3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine
SMILESNCCCn1cc(Oc2cccc(Cl)c2)cn1
InChIInChI=1S/C12H14ClN3O/c13-10-3-1-4-11(7-10)17-12-8-15-16(9-12)6-2-5-14/h1,3-4,7-9H,2,5-6,14H2
InChIKeyPWJKWESRDRIYCF-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.68
Rot. Bonds5

About 3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine

3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine (PubChem CID 115055461) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine
PubChem CID115055461
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine
SMILESNCCCn1cc(Oc2cccc(Cl)c2)cn1
InChIInChI=1S/C12H14ClN3O/c13-10-3-1-4-11(7-10)17-12-8-15-16(9-12)6-2-5-14/h1,3-4,7-9H,2,5-6,14H2
InChIKeyPWJKWESRDRIYCF-UHFFFAOYSA-N
XLogP2.68
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine (CID 115055461) is 3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine is NCCCn1cc(Oc2cccc(Cl)c2)cn1.
What is the InChIKey of 3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine?
The InChIKey is PWJKWESRDRIYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-10-3-1-4-11(7-10)17-12-8-15-16(9-12)6-2-5-14/h1,3-4,7-9H,2,5-6,14H2.
What are the key properties of 3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine?
3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine has a molecular weight of 251.72 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenoxy)pyrazol-1-yl]propan-1-amine is sourced from PubChem (CID 115055461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).