1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine

C12H14ClN3O — CID 117125305

IUPAC1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine
SMILESCC(N)Cn1cc(Oc2ccccc2Cl)cn1
InChIInChI=1S/C12H14ClN3O/c1-9(14)7-16-8-10(6-15-16)17-12-5-3-2-4-11(12)13/h2-6,8-9H,7,14H2,1H3
InChIKeyNXKDJMFRZDLQIH-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.68
Rot. Bonds4

About 1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine

1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine (PubChem CID 117125305) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine
PubChem CID117125305
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine
SMILESCC(N)Cn1cc(Oc2ccccc2Cl)cn1
InChIInChI=1S/C12H14ClN3O/c1-9(14)7-16-8-10(6-15-16)17-12-5-3-2-4-11(12)13/h2-6,8-9H,7,14H2,1H3
InChIKeyNXKDJMFRZDLQIH-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-bromophenoxy)pyrazol-1-yl]propan-2-amine
CID 117125328
2-[2-chloro-6-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 116804277
1-[2-(1-ethylpyrazol-4-yl)oxyphenyl]ethanol
CID 116801944
1-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]ethanol
CID 116801948
(1S)-1-[2-methoxy-6-(1-propylpyrazol-4-yl)oxyphenyl]ethanamine
CID 104893552
4-[2-(chloromethyl)phenoxy]-1-ethylpyrazole
CID 116802044
1-benzyl-4-(2-methoxyphenoxy)pyrazole
CID 117234112
1-[2-fluoro-6-(1-propylpyrazol-4-yl)oxyphenyl]ethanamine
CID 116801704
1-[2-(1-ethylpyrazol-4-yl)oxy-5-fluorophenyl]propan-2-amine
CID 116804168
2-(1-butylpyrazol-4-yl)oxyaniline
CID 166174631
2-[4-(2-methylphenoxy)pyrazol-1-yl]acetic acid
CID 115038747
1-[4-(2-methylphenoxy)pyrazol-1-yl]ethanamine
CID 117125191

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine?
The IUPAC name of 1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine (CID 117125305) is 1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine.
What is the SMILES notation for 1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine?
The canonical SMILES for 1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine is CC(N)Cn1cc(Oc2ccccc2Cl)cn1.
What is the InChIKey of 1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine?
The InChIKey is NXKDJMFRZDLQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-9(14)7-16-8-10(6-15-16)17-12-5-3-2-4-11(12)13/h2-6,8-9H,7,14H2,1H3.
What are the key properties of 1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine?
1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine has a molecular weight of 251.72 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenoxy)pyrazol-1-yl]propan-2-amine is sourced from PubChem (CID 117125305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).