N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride

C20H19ClF3N5O2 — CID 90047442

IUPACN-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2ccnc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H18F3N5O2.ClH/c21-20(22,23)18-9-16(5-6-25-18)28-12-14(10-26-28)19(29)27-15-3-1-13(2-4-15)17-11-24-7-8-30-17;/h1-6,9-10,12,17,24H,7-8,11H2,(H,27,29);1H/t17-;/m1./s1
InChIKeyNMPYHIMBLSLYBX-UNTBIKODSA-N
MW453.85 g/mol
LogP3.62
Rot. Bonds4

About N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride

N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride (PubChem CID 90047442) has the molecular formula C20H19ClF3N5O2 and a molecular weight of 453.85 g/mol. Its IUPAC name is N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride
PubChem CID90047442
Molecular FormulaC20H19ClF3N5O2
Molecular Weight453.85 g/mol
Exact Mass453.12
IUPAC NameN-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2ccnc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H18F3N5O2.ClH/c21-20(22,23)18-9-16(5-6-25-18)28-12-14(10-26-28)19(29)27-15-3-1-13(2-4-15)17-11-24-7-8-30-17;/h1-6,9-10,12,17,24H,7-8,11H2,(H,27,29);1H/t17-;/m1./s1
InChIKeyNMPYHIMBLSLYBX-UNTBIKODSA-N
XLogP3.62
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride (CID 90047442) is N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride is Cl.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2ccnc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride?
The InChIKey is NMPYHIMBLSLYBX-UNTBIKODSA-N. The full InChI is InChI=1S/C20H18F3N5O2.ClH/c21-20(22,23)18-9-16(5-6-25-18)28-12-14(10-26-28)19(29)27-15-3-1-13(2-4-15)17-11-24-7-8-30-17;/h1-6,9-10,12,17,24H,7-8,11H2,(H,27,29);1H/t17-;/m1./s1.
What are the key properties of N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride?
N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride has a molecular weight of 453.85 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 90047442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).