2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C21H16ClF4N5O2 — CID 118062708

IUPAC2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)Nc1ccc(C(F)(F)F)c(F)c1)CC2
InChIInChI=1S/C21H16ClF4N5O2/c22-12-3-1-2-11(8-12)18-17(19(27)32)16-10-30(6-7-31(16)29-18)20(33)28-13-4-5-14(15(23)9-13)21(24,25)26/h1-5,8-9H,6-7,10H2,(H2,27,32)(H,28,33)
InChIKeyUFTPAFQIGWADRC-UHFFFAOYSA-N
MW481.84 g/mol
LogP4.51
Rot. Bonds3

About 2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118062708) has the molecular formula C21H16ClF4N5O2 and a molecular weight of 481.84 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118062708
Molecular FormulaC21H16ClF4N5O2
Molecular Weight481.84 g/mol
Exact Mass481.09
IUPAC Name2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)Nc1ccc(C(F)(F)F)c(F)c1)CC2
InChIInChI=1S/C21H16ClF4N5O2/c22-12-3-1-2-11(8-12)18-17(19(27)32)16-10-30(6-7-31(16)29-18)20(33)28-13-4-5-14(15(23)9-13)21(24,25)26/h1-5,8-9H,6-7,10H2,(H2,27,32)(H,28,33)
InChIKeyUFTPAFQIGWADRC-UHFFFAOYSA-N
XLogP4.51
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.84
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US9598423, Example 108
CID 118071186
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299956
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130300226
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide
CID 130300256
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide
CID 130300288
N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide
CID 145434962
CID 145434997
CID 145434997
N-(3-chloro-4-fluorophenyl)-14-methyl-15-oxo-4,8,9,14-tetrazatricyclo[7.6.0.02,7]pentadeca-1,7-diene-4-carboxamide
CID 145435009
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299903
US9598423, Example 6
CID 91758754
US9598423, Example 167
CID 118061426
US9598423, Example 156
CID 118061644

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118062708) is 2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is NC(=O)c1c(-c2cccc(Cl)c2)nn2c1CN(C(=O)Nc1ccc(C(F)(F)F)c(F)c1)CC2.
What is the InChIKey of 2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is UFTPAFQIGWADRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N5O2/c22-12-3-1-2-11(8-12)18-17(19(27)32)16-10-30(6-7-31(16)29-18)20(33)28-13-4-5-14(15(23)9-13)21(24,25)26/h1-5,8-9H,6-7,10H2,(H2,27,32)(H,28,33).
What are the key properties of 2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 481.84 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118062708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).