1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride

C21H21ClF2N4O3 — CID 71087669

IUPAC1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccn(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C21H20F2N4O3.ClH/c22-21(23)30-17-7-5-16(6-8-17)27-11-9-18(26-27)20(28)25-15-3-1-14(2-4-15)19-13-24-10-12-29-19;/h1-9,11,19,21,24H,10,12-13H2,(H,25,28);1H/t19-;/m1./s1
InChIKeyBFGNCQACGVIAEF-FSRHSHDFSA-N
MW450.87 g/mol
LogP3.81
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride

1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride (PubChem CID 71087669) has the molecular formula C21H21ClF2N4O3 and a molecular weight of 450.87 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride
PubChem CID71087669
Molecular FormulaC21H21ClF2N4O3
Molecular Weight450.87 g/mol
Exact Mass450.13
IUPAC Name1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccn(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C21H20F2N4O3.ClH/c22-21(23)30-17-7-5-16(6-8-17)27-11-9-18(26-27)20(28)25-15-3-1-14(2-4-15)19-13-24-10-12-29-19;/h1-9,11,19,21,24H,10,12-13H2,(H,25,28);1H/t19-;/m1./s1
InChIKeyBFGNCQACGVIAEF-FSRHSHDFSA-N
XLogP3.81
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride (CID 71087669) is 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride is Cl.O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccn(-c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride?
The InChIKey is BFGNCQACGVIAEF-FSRHSHDFSA-N. The full InChI is InChI=1S/C21H20F2N4O3.ClH/c22-21(23)30-17-7-5-16(6-8-17)27-11-9-18(26-27)20(28)25-15-3-1-14(2-4-15)19-13-24-10-12-29-19;/h1-9,11,19,21,24H,10,12-13H2,(H,25,28);1H/t19-;/m1./s1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride?
1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride has a molecular weight of 450.87 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 71087669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).