1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine

C12H14ClN3O — CID 117230530

IUPAC1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine
SMILESCC(N)COc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C12H14ClN3O/c1-9(14)8-17-12-6-15-16(7-12)11-4-2-10(13)3-5-11/h2-7,9H,8,14H2,1H3
InChIKeyYPVJOBNFGPFRHW-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.25
Rot. Bonds4

About 1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine

1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine (PubChem CID 117230530) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine
PubChem CID117230530
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine
SMILESCC(N)COc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C12H14ClN3O/c1-9(14)8-17-12-6-15-16(7-12)11-4-2-10(13)3-5-11/h2-7,9H,8,14H2,1H3
InChIKeyYPVJOBNFGPFRHW-UHFFFAOYSA-N
XLogP2.25
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine?
The IUPAC name of 1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine (CID 117230530) is 1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine.
What is the SMILES notation for 1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine?
The canonical SMILES for 1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine is CC(N)COc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine?
The InChIKey is YPVJOBNFGPFRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-9(14)8-17-12-6-15-16(7-12)11-4-2-10(13)3-5-11/h2-7,9H,8,14H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine?
1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine has a molecular weight of 251.72 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)pyrazol-4-yl]oxypropan-2-amine is sourced from PubChem (CID 117230530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).