1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide

C17H18F3N5O3S — CID 129199401

IUPAC1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CS(=O)(=O)CC[C@@H]1n1cc(C(N)=O)c(NC2C=CC(C(F)(F)F)=CC2)n1
InChIInChI=1S/C17H18F3N5O3S/c18-17(19,20)11-1-3-12(4-2-11)23-16-13(15(22)26)8-25(24-16)14-5-6-29(27,28)9-10(14)7-21/h1-3,8,10,12,14H,4-6,9H2,(H2,22,26)(H,23,24)/t10-,12?,14+/m1/s1
InChIKeyCTEIVCXJGPVNOB-HDDSUISISA-N
MW429.42 g/mol
LogP1.71
Rot. Bonds4

About 1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide

1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide (PubChem CID 129199401) has the molecular formula C17H18F3N5O3S and a molecular weight of 429.42 g/mol. Its IUPAC name is 1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide
PubChem CID129199401
Molecular FormulaC17H18F3N5O3S
Molecular Weight429.42 g/mol
Exact Mass429.11
IUPAC Name1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CS(=O)(=O)CC[C@@H]1n1cc(C(N)=O)c(NC2C=CC(C(F)(F)F)=CC2)n1
InChIInChI=1S/C17H18F3N5O3S/c18-17(19,20)11-1-3-12(4-2-11)23-16-13(15(22)26)8-25(24-16)14-5-6-29(27,28)9-10(14)7-21/h1-3,8,10,12,14H,4-6,9H2,(H2,22,26)(H,23,24)/t10-,12?,14+/m1/s1
InChIKeyCTEIVCXJGPVNOB-HDDSUISISA-N
XLogP1.71
TPSA130.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide (CID 129199401) is 1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide is N#C[C@@H]1CS(=O)(=O)CC[C@@H]1n1cc(C(N)=O)c(NC2C=CC(C(F)(F)F)=CC2)n1.
What is the InChIKey of 1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide?
The InChIKey is CTEIVCXJGPVNOB-HDDSUISISA-N. The full InChI is InChI=1S/C17H18F3N5O3S/c18-17(19,20)11-1-3-12(4-2-11)23-16-13(15(22)26)8-25(24-16)14-5-6-29(27,28)9-10(14)7-21/h1-3,8,10,12,14H,4-6,9H2,(H2,22,26)(H,23,24)/t10-,12?,14+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide?
1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide has a molecular weight of 429.42 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-cyano-1,1-dioxothian-4-yl]-3-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 129199401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).