N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide

C17H12F3N3O — CID 68959282

IUPACN-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1nnc2cccccc1-2
InChIInChI=1S/C17H12F3N3O/c18-17(19,20)12-8-6-11(7-9-12)10-21-16(24)15-13-4-2-1-3-5-14(13)22-23-15/h1-9H,10H2,(H,21,24)
InChIKeyGMFGGZIVJIIAOL-UHFFFAOYSA-N
MW331.30 g/mol
LogP3.53
Rot. Bonds3

About N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide

N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide (PubChem CID 68959282) has the molecular formula C17H12F3N3O and a molecular weight of 331.30 g/mol. Its IUPAC name is N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide
PubChem CID68959282
Molecular FormulaC17H12F3N3O
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC NameN-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1nnc2cccccc1-2
InChIInChI=1S/C17H12F3N3O/c18-17(19,20)12-8-6-11(7-9-12)10-21-16(24)15-13-4-2-1-3-5-14(13)22-23-15/h1-9H,10H2,(H,21,24)
InChIKeyGMFGGZIVJIIAOL-UHFFFAOYSA-N
XLogP3.53
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
2-(2-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25402863
2-amino-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 60699275
2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 102432449
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 46535520
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
N-[(2S)-3-hydroxy-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 6724169
2-(carbamoylamino)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 18164591
4-bromo-5-propan-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 56560135
5-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 25403062
2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911
4-(2-amino-2-oxoethoxy)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 17452852

Frequently Asked Questions

What is the IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide?
The IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide (CID 68959282) is N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide.
What is the SMILES notation for N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide?
The canonical SMILES for N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1nnc2cccccc1-2.
What is the InChIKey of N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide?
The InChIKey is GMFGGZIVJIIAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O/c18-17(19,20)12-8-6-11(7-9-12)10-21-16(24)15-13-4-2-1-3-5-14(13)22-23-15/h1-9H,10H2,(H,21,24).
What are the key properties of N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide?
N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide has a molecular weight of 331.30 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide is sourced from PubChem (CID 68959282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).