1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide

C16H17F2N3O2 — CID 97207350

IUPAC1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide
SMILESO=C(NC[C@@H]1CCOc2ccccc2C1)c1ccn(C(F)F)n1
InChIInChI=1S/C16H17F2N3O2/c17-16(18)21-7-5-13(20-21)15(22)19-10-11-6-8-23-14-4-2-1-3-12(14)9-11/h1-5,7,11,16H,6,8-10H2,(H,19,22)/t11-/m1/s1
InChIKeyWFZSHHHMFVSFDN-LLVKDONJSA-N
MW321.33 g/mol
LogP2.65
Rot. Bonds4

About 1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide

1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide (PubChem CID 97207350) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide
PubChem CID97207350
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide
SMILESO=C(NC[C@@H]1CCOc2ccccc2C1)c1ccn(C(F)F)n1
InChIInChI=1S/C16H17F2N3O2/c17-16(18)21-7-5-13(20-21)15(22)19-10-11-6-8-23-14-4-2-1-3-12(14)9-11/h1-5,7,11,16H,6,8-10H2,(H,19,22)/t11-/m1/s1
InChIKeyWFZSHHHMFVSFDN-LLVKDONJSA-N
XLogP2.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide with MolForge

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Related Compounds

1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 97188851
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide
CID 72845601
1-(difluoromethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-3-carboxamide
CID 90651872
1,6-dimethyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
CID 118768778
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 97206782
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)tetrazolo[1,5-a]pyridine-7-carboxamide
CID 72933735
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
1-(difluoromethyl)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)pyrazole-3-carboxamide
CID 91792056
1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide
CID 72888259
5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 118780035
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(3-fluorophenyl)pyrazole-3-carboxamide
CID 47849317

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide (CID 97207350) is 1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide is O=C(NC[C@@H]1CCOc2ccccc2C1)c1ccn(C(F)F)n1.
What is the InChIKey of 1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is WFZSHHHMFVSFDN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c17-16(18)21-7-5-13(20-21)15(22)19-10-11-6-8-23-14-4-2-1-3-12(14)9-11/h1-5,7,11,16H,6,8-10H2,(H,19,22)/t11-/m1/s1.
What are the key properties of 1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide?
1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 321.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 97207350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).