(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone

C13H10BrClF2N2O — CID 115805489

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone
SMILESCC(C)n1ncc(Br)c1C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H10BrClF2N2O/c1-6(2)19-12(8(14)5-18-19)13(20)7-3-11(17)9(15)4-10(7)16/h3-6H,1-2H3
InChIKeyYWPQDDDKFREHEE-UHFFFAOYSA-N
MW363.59 g/mol
LogP4.39
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone (PubChem CID 115805489) has the molecular formula C13H10BrClF2N2O and a molecular weight of 363.59 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone
PubChem CID115805489
Molecular FormulaC13H10BrClF2N2O
Molecular Weight363.59 g/mol
Exact Mass361.96
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone
SMILESCC(C)n1ncc(Br)c1C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H10BrClF2N2O/c1-6(2)19-12(8(14)5-18-19)13(20)7-3-11(17)9(15)4-10(7)16/h3-6H,1-2H3
InChIKeyYWPQDDDKFREHEE-UHFFFAOYSA-N
XLogP4.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorothiophen-3-yl)methanone
CID 107967808
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,4-difluorophenyl)methanone
CID 114639985
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405
(3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114640059
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-6-methoxyphenyl)methanone
CID 114641680
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
CID 114642269
(2-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114639921
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 105130816
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 105130889
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4,5-dibromothiophen-2-yl)methanone
CID 115805300
(4-bromo-1-propan-2-ylpyrazol-5-yl)-naphthalen-1-ylmethanone
CID 114639812
(4-chloro-2-fluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114640056

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone (CID 115805489) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone is CC(C)n1ncc(Br)c1C(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone?
The InChIKey is YWPQDDDKFREHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClF2N2O/c1-6(2)19-12(8(14)5-18-19)13(20)7-3-11(17)9(15)4-10(7)16/h3-6H,1-2H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone has a molecular weight of 363.59 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone is sourced from PubChem (CID 115805489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).