4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile

C12H8F3N3O — CID 15278724

IUPAC4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile
SMILESCn1nc(-c2ccc(C#N)cc2F)cc1OC(F)F
InChIInChI=1S/C12H8F3N3O/c1-18-11(19-12(14)15)5-10(17-18)8-3-2-7(6-16)4-9(8)13/h2-5,12H,1H3
InChIKeyXFWYTOXEEVOLQU-UHFFFAOYSA-N
MW267.21 g/mol
LogP2.70
Rot. Bonds3

About 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile

4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile (PubChem CID 15278724) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile
PubChem CID15278724
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile
SMILESCn1nc(-c2ccc(C#N)cc2F)cc1OC(F)F
InChIInChI=1S/C12H8F3N3O/c1-18-11(19-12(14)15)5-10(17-18)8-3-2-7(6-16)4-9(8)13/h2-5,12H,1H3
InChIKeyXFWYTOXEEVOLQU-UHFFFAOYSA-N
XLogP2.70
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 77845606
6-Amino-1,3-dimethyl-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitril
CID 89649444
6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 118648121
6-amino-1,3-dimethyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 118648128
6-amino-4-(4-cyanophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 118648132
6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 130227074
6-amino-4-(4-cyanophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 130227114
6-amino-4-(3,5-difluorophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 130227233
6-amino-1-methyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 130227234
6-Amino-4-(4-fluorophenyl)-1,3-dimethyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 56690502
6-Amino-4-(4-fluorophenyl)-1-methyl-3-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 89646477
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbonitrile
CID 3794537

Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile (CID 15278724) is 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile is Cn1nc(-c2ccc(C#N)cc2F)cc1OC(F)F.
What is the InChIKey of 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile?
The InChIKey is XFWYTOXEEVOLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c1-18-11(19-12(14)15)5-10(17-18)8-3-2-7(6-16)4-9(8)13/h2-5,12H,1H3.
What are the key properties of 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile?
4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile has a molecular weight of 267.21 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 15278724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).