1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine

C17H14BrF2N5O — CID 156768956

IUPAC1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine
SMILESCn1cc(N2CC=C3N=CC=CN32)c(-c2cc(Br)ccc2OC(F)F)n1
InChIInChI=1S/C17H14BrF2N5O/c1-23-10-13(24-8-5-15-21-6-2-7-25(15)24)16(22-23)12-9-11(18)3-4-14(12)26-17(19)20/h2-7,9-10,17H,8H2,1H3
InChIKeyCGBGGGRBBADLFU-UHFFFAOYSA-N
MW422.23 g/mol
LogP3.93
Rot. Bonds4

About 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine

1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine (PubChem CID 156768956) has the molecular formula C17H14BrF2N5O and a molecular weight of 422.23 g/mol. Its IUPAC name is 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine
PubChem CID156768956
Molecular FormulaC17H14BrF2N5O
Molecular Weight422.23 g/mol
Exact Mass421.03
IUPAC Name1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine
SMILESCn1cc(N2CC=C3N=CC=CN32)c(-c2cc(Br)ccc2OC(F)F)n1
InChIInChI=1S/C17H14BrF2N5O/c1-23-10-13(24-8-5-15-21-6-2-7-25(15)24)16(22-23)12-9-11(18)3-4-14(12)26-17(19)20/h2-7,9-10,17H,8H2,1H3
InChIKeyCGBGGGRBBADLFU-UHFFFAOYSA-N
XLogP3.93
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-Bromo-2-methoxyphenyl)-1-phenylpyrazole
CID 155516819
1-Benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole
CID 155517362
3-(5-Bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole
CID 155568079
5-[[3-Bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole
CID 58020269
1-[5-Bromo-2-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]-5-[2-(trifluoromethoxy)phenyl]triazole
CID 90462845
5-Bromo-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylpyrazolo[1,5-a]pyridine
CID 91809242
1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol
CID 134583779
5-[5-Bromo-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 140912288
2-[[5-[5-Bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140912303
5-[5-[3-Bromo-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]-2-methylpyridine
CID 141365465
1-[5-[2-(difluoromethoxy)-5-fluorophenyl]-1H-pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine
CID 141405392
1-[[5-Bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole
CID 141409305

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine (CID 156768956) is 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine is Cn1cc(N2CC=C3N=CC=CN32)c(-c2cc(Br)ccc2OC(F)F)n1.
What is the InChIKey of 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine?
The InChIKey is CGBGGGRBBADLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N5O/c1-23-10-13(24-8-5-15-21-6-2-7-25(15)24)16(22-23)12-9-11(18)3-4-14(12)26-17(19)20/h2-7,9-10,17H,8H2,1H3.
What are the key properties of 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine?
1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine has a molecular weight of 422.23 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-bromo-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 156768956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).