1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile

C12H11N3O — CID 682833

IUPAC1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2ccccc2)c1C#N
InChIInChI=1S/C12H11N3O/c1-9-11(8-13)12(15(2)14-9)16-10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyTUJIEKJXBCEFOX-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.39
Rot. Bonds2

About 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile

1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile (PubChem CID 682833) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile
PubChem CID682833
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2ccccc2)c1C#N
InChIInChI=1S/C12H11N3O/c1-9-11(8-13)12(15(2)14-9)16-10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyTUJIEKJXBCEFOX-UHFFFAOYSA-N
XLogP2.39
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-((1,3-Dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene)hydroxylamine
CID 682832
1,3-Dimethyl-5-phenoxy-1H-pyrazole-4-carbaldehyde
CID 7062179
[1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate
CID 1478765
5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbonitrile
CID 3850056
1,5-Dimethyl-3-(phenoxymethyl)pyrazole
CID 82076625
6-Amino-1,3-dimethyl-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitril
CID 89649444
1,3-Dimethyl-5-(phenoxymethyl)pyrazole
CID 65864346
4-(4,5,6,7-Tetrahydropyrazolo[1,5-a]pyridin-2-yloxymethyl)benzonitrile
CID 71814290
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbonitrile
CID 3794537
(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-(2-morpholin-4-ylethoxy)methanimine
CID 14301299
(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-(2-pyrrolidin-1-ylethoxy)methanimine
CID 44399640
(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-(2-piperidin-1-ylethoxy)methanimine
CID 44399644

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile (CID 682833) is 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile is Cc1nn(C)c(Oc2ccccc2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile?
The InChIKey is TUJIEKJXBCEFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-9-11(8-13)12(15(2)14-9)16-10-6-4-3-5-7-10/h3-7H,1-2H3.
What are the key properties of 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile?
1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile is sourced from PubChem (CID 682833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).