N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide

C19H16ClF3N6O2 — CID 71087018

IUPACN-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)c(Cl)c1)c1cnn(-c2cncc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H16ClF3N6O2/c20-14-5-12(1-2-13(14)15-7-24-3-4-31-15)27-18(30)11-6-26-29(10-11)17-9-25-8-16(28-17)19(21,22)23/h1-2,5-6,8-10,15,24H,3-4,7H2,(H,27,30)/t15-/m1/s1
InChIKeyCTQVVHSCIIODID-OAHLLOKOSA-N
MW452.82 g/mol
LogP3.25
Rot. Bonds4

About N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide

N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide (PubChem CID 71087018) has the molecular formula C19H16ClF3N6O2 and a molecular weight of 452.82 g/mol. Its IUPAC name is N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide
PubChem CID71087018
Molecular FormulaC19H16ClF3N6O2
Molecular Weight452.82 g/mol
Exact Mass452.10
IUPAC NameN-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)c(Cl)c1)c1cnn(-c2cncc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H16ClF3N6O2/c20-14-5-12(1-2-13(14)15-7-24-3-4-31-15)27-18(30)11-6-26-29(10-11)17-9-25-8-16(28-17)19(21,22)23/h1-2,5-6,8-10,15,24H,3-4,7H2,(H,27,30)/t15-/m1/s1
InChIKeyCTQVVHSCIIODID-OAHLLOKOSA-N
XLogP3.25
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.82
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide?
The IUPAC name of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide (CID 71087018) is N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide is O=C(Nc1ccc([C@H]2CNCCO2)c(Cl)c1)c1cnn(-c2cncc(C(F)(F)F)n2)c1.
What is the InChIKey of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide?
The InChIKey is CTQVVHSCIIODID-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16ClF3N6O2/c20-14-5-12(1-2-13(14)15-7-24-3-4-31-15)27-18(30)11-6-26-29(10-11)17-9-25-8-16(28-17)19(21,22)23/h1-2,5-6,8-10,15,24H,3-4,7H2,(H,27,30)/t15-/m1/s1.
What are the key properties of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide?
N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide has a molecular weight of 452.82 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 71087018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).