(3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol

C13H14BrClN2O — CID 115566276

IUPAC(3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol
SMILESCCCn1cc(C(O)c2ccc(Cl)c(Br)c2)cn1
InChIInChI=1S/C13H14BrClN2O/c1-2-5-17-8-10(7-16-17)13(18)9-3-4-12(15)11(14)6-9/h3-4,6-8,13,18H,2,5H2,1H3
InChIKeyCDVPLSVILMDBBJ-UHFFFAOYSA-N
MW329.63 g/mol
LogP3.79
Rot. Bonds4

About (3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol

(3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol (PubChem CID 115566276) has the molecular formula C13H14BrClN2O and a molecular weight of 329.63 g/mol. Its IUPAC name is (3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name(3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol
PubChem CID115566276
Molecular FormulaC13H14BrClN2O
Molecular Weight329.63 g/mol
Exact Mass328.00
IUPAC Name(3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol
SMILESCCCn1cc(C(O)c2ccc(Cl)c(Br)c2)cn1
InChIInChI=1S/C13H14BrClN2O/c1-2-5-17-8-10(7-16-17)13(18)9-3-4-12(15)11(14)6-9/h3-4,6-8,13,18H,2,5H2,1H3
InChIKeyCDVPLSVILMDBBJ-UHFFFAOYSA-N
XLogP3.79
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-3-fluorophenyl)-(1-propylpyrazol-4-yl)methanol
CID 81436029
(3,5-dibromophenyl)-(1-propylpyrazol-4-yl)methanol
CID 114023332
(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methanol
CID 114981635
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanol
CID 63895060
(3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol
CID 107991127
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-propylpyrazol-4-yl)methanol
CID 103572729
1-(5-bromo-2-chlorophenyl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 115808196
(3-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanol
CID 114638058
N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 113337190
1-(3-bromo-4-methylphenyl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 115807987
(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methanol
CID 63895357

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol?
The IUPAC name of (3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol (CID 115566276) is (3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol.
What is the SMILES notation for (3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol?
The canonical SMILES for (3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol is CCCn1cc(C(O)c2ccc(Cl)c(Br)c2)cn1.
What is the InChIKey of (3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol?
The InChIKey is CDVPLSVILMDBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O/c1-2-5-17-8-10(7-16-17)13(18)9-3-4-12(15)11(14)6-9/h3-4,6-8,13,18H,2,5H2,1H3.
What are the key properties of (3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol?
(3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol has a molecular weight of 329.63 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chlorophenyl)-(1-propylpyrazol-4-yl)methanol is sourced from PubChem (CID 115566276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).