2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile

C19H19F3N4O3S — CID 86580701

IUPAC2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(C#N)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H19F3N4O3S/c1-12-18(13(2)25-24-12)30(27,28)26-9-7-15(8-10-26)17(11-23)14-3-5-16(6-4-14)29-19(20,21)22/h3-6H,7-10H2,1-2H3,(H,24,25)
InChIKeyKRQZAVUNAGZXQM-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.69
Rot. Bonds4

About 2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile

2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 86580701) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID86580701
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(C#N)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H19F3N4O3S/c1-12-18(13(2)25-24-12)30(27,28)26-9-7-15(8-10-26)17(11-23)14-3-5-16(6-4-14)29-19(20,21)22/h3-6H,7-10H2,1-2H3,(H,24,25)
InChIKeyKRQZAVUNAGZXQM-UHFFFAOYSA-N
XLogP3.69
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine
CID 144761169
2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 171473619
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 171473594
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[2-(trifluoromethyl)phenyl]piperazine
CID 46976898
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 91816881
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine
CID 90025029
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 110398726
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-pyrrol-1-ylpiperidine
CID 110721365
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine-4-carboxylic acid
CID 63123861
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidin-3-ol
CID 103914983
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile (CID 86580701) is 2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(C#N)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is KRQZAVUNAGZXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-12-18(13(2)25-24-12)30(27,28)26-9-7-15(8-10-26)17(11-23)14-3-5-16(6-4-14)29-19(20,21)22/h3-6H,7-10H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 440.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 86580701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).