5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C19H19F3N4O3S — CID 10160441

IUPAC5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESC=C1CCC(COc2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)CC1
InChIInChI=1S/C19H19F3N4O3S/c1-12-3-5-13(6-4-12)11-29-18-15(9-23)17(19(20,21)22)25-26(18)16-8-7-14(10-24-16)30(2,27)28/h7-8,10,13H,1,3-6,11H2,2H3
InChIKeyCRFJGLZDKLXKNV-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.69
Rot. Bonds5

About 5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 10160441) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is 5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID10160441
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESC=C1CCC(COc2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)CC1
InChIInChI=1S/C19H19F3N4O3S/c1-12-3-5-13(6-4-12)11-29-18-15(9-23)17(19(20,21)22)25-26(18)16-8-7-14(10-24-16)30(2,27)28/h7-8,10,13H,1,3-6,11H2,2H3
InChIKeyCRFJGLZDKLXKNV-UHFFFAOYSA-N
XLogP3.69
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 10160441) is 5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is C=C1CCC(COc2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)CC1.
What is the InChIKey of 5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is CRFJGLZDKLXKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-12-3-5-13(6-4-12)11-29-18-15(9-23)17(19(20,21)22)25-26(18)16-8-7-14(10-24-16)30(2,27)28/h7-8,10,13H,1,3-6,11H2,2H3.
What are the key properties of 5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 440.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylidenecyclohexyl)methoxy]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 10160441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).