1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide

C17H16F3N5O3 — CID 146229280

IUPAC1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESN#CC1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C17H16F3N5O3/c18-17(19,20)28-12-3-1-11(2-4-12)23-16-13(15(22)26)8-25(24-16)14-9-27-6-5-10(14)7-21/h1-4,8,10,14H,5-6,9H2,(H2,22,26)(H,23,24)/t10?,14-/m0/s1
InChIKeyCLKADAOEZIONGA-SBNLOKMTSA-N
MW395.34 g/mol
LogP2.73
Rot. Bonds5

About 1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide

1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (PubChem CID 146229280) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is 1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
PubChem CID146229280
Molecular FormulaC17H16F3N5O3
Molecular Weight395.34 g/mol
Exact Mass395.12
IUPAC Name1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESN#CC1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C17H16F3N5O3/c18-17(19,20)28-12-3-1-11(2-4-12)23-16-13(15(22)26)8-25(24-16)14-9-27-6-5-10(14)7-21/h1-4,8,10,14H,5-6,9H2,(H2,22,26)(H,23,24)/t10?,14-/m0/s1
InChIKeyCLKADAOEZIONGA-SBNLOKMTSA-N
XLogP2.73
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (CID 146229280) is 1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is N#CC1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The InChIKey is CLKADAOEZIONGA-SBNLOKMTSA-N. The full InChI is InChI=1S/C17H16F3N5O3/c18-17(19,20)28-12-3-1-11(2-4-12)23-16-13(15(22)26)8-25(24-16)14-9-27-6-5-10(14)7-21/h1-4,8,10,14H,5-6,9H2,(H2,22,26)(H,23,24)/t10?,14-/m0/s1.
What are the key properties of 1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide has a molecular weight of 395.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 146229280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).