3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol

C12H14ClN3O — CID 75426048

IUPAC3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol
SMILESOCCCNc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C12H14ClN3O/c13-10-4-1-5-11(14-6-3-9-17)12(10)16-8-2-7-15-16/h1-2,4-5,7-8,14,17H,3,6,9H2
InChIKeyXUYXRGXUNACGBY-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.32
Rot. Bonds5

About 3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol

3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol (PubChem CID 75426048) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol.

Molecular Properties

Compound Name3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol
PubChem CID75426048
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol
SMILESOCCCNc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C12H14ClN3O/c13-10-4-1-5-11(14-6-3-9-17)12(10)16-8-2-7-15-16/h1-2,4-5,7-8,14,17H,3,6,9H2
InChIKeyXUYXRGXUNACGBY-UHFFFAOYSA-N
XLogP2.32
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol?
The IUPAC name of 3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol (CID 75426048) is 3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol.
What is the SMILES notation for 3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol?
The canonical SMILES for 3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol is OCCCNc1cccc(Cl)c1-n1cccn1.
What is the InChIKey of 3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol?
The InChIKey is XUYXRGXUNACGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-10-4-1-5-11(14-6-3-9-17)12(10)16-8-2-7-15-16/h1-2,4-5,7-8,14,17H,3,6,9H2.
What are the key properties of 3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol?
3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol has a molecular weight of 251.72 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-pyrazol-1-ylanilino)propan-1-ol is sourced from PubChem (CID 75426048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).