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

C21H17ClFN5O2 — CID 71087002

IUPACN-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide
SMILESN#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(Cl)c3)cn2)c(F)c1
InChIInChI=1S/C21H17ClFN5O2/c22-17-8-15(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/h1-4,7-8,10,12,20,25H,5-6,11H2,(H,27,29)/t20-/m1/s1
InChIKeyLXIJILWABSFZHG-HXUWFJFHSA-N
MW425.85 g/mol
LogP3.45
Rot. Bonds4

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

N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 71087002) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide
PubChem CID71087002
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC NameN-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide
SMILESN#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(Cl)c3)cn2)c(F)c1
InChIInChI=1S/C21H17ClFN5O2/c22-17-8-15(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/h1-4,7-8,10,12,20,25H,5-6,11H2,(H,27,29)/t20-/m1/s1
InChIKeyLXIJILWABSFZHG-HXUWFJFHSA-N
XLogP3.45
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide (CID 71087002) is N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)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?
The canonical SMILES for N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide is N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(Cl)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?
The InChIKey is LXIJILWABSFZHG-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c22-17-8-15(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/h1-4,7-8,10,12,20,25H,5-6,11H2,(H,27,29)/t20-/m1/s1.
What are the key properties of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide?
N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 425.85 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 71087002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).