3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide

C21H16F6N4O3 — CID 171093518

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2cccc3c2OCCCO3)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C21H16F6N4O3/c1-31-17(19(32)29-11-6-7-28-14(10-11)20(22,23)24)15(21(25,26)27)16(30-31)12-4-2-5-13-18(12)34-9-3-8-33-13/h2,4-7,10H,3,8-9H2,1H3,(H,28,29,32)
InChIKeyVPPJYPRQEIKECB-UHFFFAOYSA-N
MW486.37 g/mol
LogP4.93
Rot. Bonds3

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171093518) has the molecular formula C21H16F6N4O3 and a molecular weight of 486.37 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
PubChem CID171093518
Molecular FormulaC21H16F6N4O3
Molecular Weight486.37 g/mol
Exact Mass486.11
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2cccc3c2OCCCO3)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C21H16F6N4O3/c1-31-17(19(32)29-11-6-7-28-14(10-11)20(22,23)24)15(21(25,26)27)16(30-31)12-4-2-5-13-18(12)34-9-3-8-33-13/h2,4-7,10H,3,8-9H2,1H3,(H,28,29,32)
InChIKeyVPPJYPRQEIKECB-UHFFFAOYSA-N
XLogP4.93
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (CID 171093518) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is Cn1nc(-c2cccc3c2OCCCO3)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The InChIKey is VPPJYPRQEIKECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O3/c1-31-17(19(32)29-11-6-7-28-14(10-11)20(22,23)24)15(21(25,26)27)16(30-31)12-4-2-5-13-18(12)34-9-3-8-33-13/h2,4-7,10H,3,8-9H2,1H3,(H,28,29,32).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 486.37 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171093518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).