1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

C42H37F4N9O5 — CID 159817486

IUPAC1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESN#Cc1cc(F)ccc1-n1cc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)cn1.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C21H19F3N4O3.C21H18FN5O2/c22-21(23,24)31-18-7-5-17(6-8-18)28-13-15(11-26-28)20(29)27-16-3-1-14(2-4-16)19-12-25-9-10-30-19;22-17-3-6-19(15(9-17)10-23)27-13-16(11-25-27)21(28)26-18-4-1-14(2-5-18)20-12-24-7-8-29-20/h1-8,11,13,19,25H,9-10,12H2,(H,27,29);1-6,9,11,13,20,24H,7-8,12H2,(H,26,28)/t19-;20-/m11/s1
InChIKeyNLUKWQUVUHIKSV-ZOKFUURZSA-N
MW823.81 g/mol
LogP6.48
Rot. Bonds9

About 1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 159817486) has the molecular formula C42H37F4N9O5 and a molecular weight of 823.81 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
PubChem CID159817486
Molecular FormulaC42H37F4N9O5
Molecular Weight823.81 g/mol
Exact Mass823.29
IUPAC Name1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESN#Cc1cc(F)ccc1-n1cc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)cn1.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C21H19F3N4O3.C21H18FN5O2/c22-21(23,24)31-18-7-5-17(6-8-18)28-13-15(11-26-28)20(29)27-16-3-1-14(2-4-16)19-12-25-9-10-30-19;22-17-3-6-19(15(9-17)10-23)27-13-16(11-25-27)21(28)26-18-4-1-14(2-5-18)20-12-24-7-8-29-20/h1-8,11,13,19,25H,9-10,12H2,(H,27,29);1-6,9,11,13,20,24H,7-8,12H2,(H,26,28)/t19-;20-/m11/s1
InChIKeyNLUKWQUVUHIKSV-ZOKFUURZSA-N
XLogP6.48
TPSA169.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.81
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-N-[3-fluoro-4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086787
1-[4-(difluoromethoxy)phenyl]-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086930
N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 71087429
1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442208
1-[4-(difluoromethoxy)phenyl]-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442212
1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442268
1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086772
1-[3-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086935
1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442154
1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442211
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442267
1-(4-methoxyphenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442098

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (CID 159817486) is 1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is N#Cc1cc(F)ccc1-n1cc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)cn1.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is NLUKWQUVUHIKSV-ZOKFUURZSA-N. The full InChI is InChI=1S/C21H19F3N4O3.C21H18FN5O2/c22-21(23,24)31-18-7-5-17(6-8-18)28-13-15(11-26-28)20(29)27-16-3-1-14(2-4-16)19-12-25-9-10-30-19;22-17-3-6-19(15(9-17)10-23)27-13-16(11-25-27)21(28)26-18-4-1-14(2-5-18)20-12-24-7-8-29-20/h1-8,11,13,19,25H,9-10,12H2,(H,27,29);1-6,9,11,13,20,24H,7-8,12H2,(H,26,28)/t19-;20-/m11/s1.
What are the key properties of 1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 823.81 g/mol, XLogP of 6.48, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 159817486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).