N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide

C42H34ClF3N10O4 — CID 158246664

IUPACN-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
SMILESN#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(Cl)c3)cn2)c(F)c1.N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(F)c3)cn2)c(F)c1
InChIInChI=1S/C21H17ClFN5O2.C21H17F2N5O2/c2*22-17-8-15(2-3-16(17)20-11-25-5-6-30-20)27-21(29)14-10-26-28(12-14)19-4-1-13(9-24)7-18(19)23/h2*1-4,7-8,10,12,20,25H,5-6,11H2,(H,27,29)/t2*20-/m11/s1
InChIKeyGGEVXNUDDLLEHP-DKGNBFFWSA-N
MW835.25 g/mol
LogP6.39
Rot. Bonds8

About N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide

N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide (PubChem CID 158246664) has the molecular formula C42H34ClF3N10O4 and a molecular weight of 835.25 g/mol. Its IUPAC name is N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
PubChem CID158246664
Molecular FormulaC42H34ClF3N10O4
Molecular Weight835.25 g/mol
Exact Mass834.24
IUPAC NameN-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
SMILESN#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(Cl)c3)cn2)c(F)c1.N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(F)c3)cn2)c(F)c1
InChIInChI=1S/C21H17ClFN5O2.C21H17F2N5O2/c2*22-17-8-15(2-3-16(17)20-11-25-5-6-30-20)27-21(29)14-10-26-28(12-14)19-4-1-13(9-24)7-18(19)23/h2*1-4,7-8,10,12,20,25H,5-6,11H2,(H,27,29)/t2*20-/m11/s1
InChIKeyGGEVXNUDDLLEHP-DKGNBFFWSA-N
XLogP6.39
TPSA183.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.25
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086724
N-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 71086791
(RS)-N-(2-chloro-4-(morpholin-2-yl)phenyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 71086792
N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide
CID 71086870
1-(4-cyano-2-fluorophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086882
N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide
CID 71086947
N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide
CID 71087002
1-(4-cyanophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71087011
N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 71087100
1-(4-cyano-2-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442209
1-(4-cyano-3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442210
1-(2-cyano-4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442211

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide (CID 158246664) is N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide is N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(Cl)c3)cn2)c(F)c1.N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(F)c3)cn2)c(F)c1.
What is the InChIKey of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The InChIKey is GGEVXNUDDLLEHP-DKGNBFFWSA-N. The full InChI is InChI=1S/C21H17ClFN5O2.C21H17F2N5O2/c2*22-17-8-15(2-3-16(17)20-11-25-5-6-30-20)27-21(29)14-10-26-28(12-14)19-4-1-13(9-24)7-18(19)23/h2*1-4,7-8,10,12,20,25H,5-6,11H2,(H,27,29)/t2*20-/m11/s1.
What are the key properties of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide has a molecular weight of 835.25 g/mol, XLogP of 6.39, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 158246664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).