1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol

C13H15BrClN3O — CID 168638839

IUPAC1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol
SMILESOC(CCl)CNc1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C13H15BrClN3O/c14-11-6-17-18(9-11)8-10-2-1-3-12(4-10)16-7-13(19)5-15/h1-4,6,9,13,16,19H,5,7-8H2
InChIKeyKSJNJJXEWFJWHG-UHFFFAOYSA-N
MW344.64 g/mol
LogP2.71
Rot. Bonds6

About 1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol

1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol (PubChem CID 168638839) has the molecular formula C13H15BrClN3O and a molecular weight of 344.64 g/mol. Its IUPAC name is 1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol
PubChem CID168638839
Molecular FormulaC13H15BrClN3O
Molecular Weight344.64 g/mol
Exact Mass343.01
IUPAC Name1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol
SMILESOC(CCl)CNc1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C13H15BrClN3O/c14-11-6-17-18(9-11)8-10-2-1-3-12(4-10)16-7-13(19)5-15/h1-4,6,9,13,16,19H,5,7-8H2
InChIKeyKSJNJJXEWFJWHG-UHFFFAOYSA-N
XLogP2.71
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168543532
1-chloro-3-[3-(piperidin-1-ylmethyl)anilino]propan-2-ol
CID 168636923
1-chloro-3-[3-(hydroxymethyl)anilino]propan-2-ol
CID 168636282
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chlorobenzenesulfonamide
CID 22206733
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263693
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide
CID 22206752
2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489694
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506868
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide
CID 22206753
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 22206741
1-[(1-benzylpyrazol-4-yl)amino]propan-2-ol
CID 82539768
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide
CID 19549560

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol?
The IUPAC name of 1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol (CID 168638839) is 1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol.
What is the SMILES notation for 1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol?
The canonical SMILES for 1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol is OC(CCl)CNc1cccc(Cn2cc(Br)cn2)c1.
What is the InChIKey of 1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol?
The InChIKey is KSJNJJXEWFJWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O/c14-11-6-17-18(9-11)8-10-2-1-3-12(4-10)16-7-13(19)5-15/h1-4,6,9,13,16,19H,5,7-8H2.
What are the key properties of 1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol?
1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol has a molecular weight of 344.64 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol is sourced from PubChem (CID 168638839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).