2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol

C12H14ClN3O — CID 64830921

IUPAC2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(CNc2cccc(Cl)c2)cn1
InChIInChI=1S/C12H14ClN3O/c13-11-2-1-3-12(6-11)14-7-10-8-15-16(9-10)4-5-17/h1-3,6,8-9,14,17H,4-5,7H2
InChIKeyPYCBZUHRUVRDBU-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.14
Rot. Bonds5

About 2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol

2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol (PubChem CID 64830921) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol
PubChem CID64830921
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(CNc2cccc(Cl)c2)cn1
InChIInChI=1S/C12H14ClN3O/c13-11-2-1-3-12(6-11)14-7-10-8-15-16(9-10)4-5-17/h1-3,6,8-9,14,17H,4-5,7H2
InChIKeyPYCBZUHRUVRDBU-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818064
N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline
CID 43503102
2-[4-[(4-chloro-2-methylanilino)methyl]pyrazol-1-yl]ethanol
CID 64830927
2-[4-[[3-(2-methylpropoxy)anilino]methyl]pyrazol-1-yl]ethanol
CID 64829217
2-[4-[(4-fluoroanilino)methyl]pyrazol-1-yl]ethanol
CID 64828766
4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile
CID 107788176
2-[4-[(1-benzothiophen-5-ylamino)methyl]pyrazol-1-yl]ethanol
CID 64828407
2-[4-[(1-ethylpyrazol-4-yl)methylamino]pyrazol-1-yl]ethanol
CID 122166813
4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile
CID 64829940
2-[4-[[4-(triazol-2-yl)anilino]methyl]pyrazol-1-yl]ethanol
CID 64829397
2-[4-[(2-fluoroanilino)methyl]pyrazol-1-yl]ethanol
CID 64829351
1-(3-chlorophenyl)-3-[(1-ethylpyrazol-4-yl)methyl]urea
CID 19326785

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol (CID 64830921) is 2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol is OCCn1cc(CNc2cccc(Cl)c2)cn1.
What is the InChIKey of 2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol?
The InChIKey is PYCBZUHRUVRDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-11-2-1-3-12(6-11)14-7-10-8-15-16(9-10)4-5-17/h1-3,6,8-9,14,17H,4-5,7H2.
What are the key properties of 2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol?
2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol has a molecular weight of 251.72 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 64830921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).