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

C22H23ClF2N4O3 — CID 90047416

IUPAC1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;hydrochloride
SMILESCc1nn(-c2ccc(OC(F)F)cc2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1.Cl
InChIInChI=1S/C22H22F2N4O3.ClH/c1-14-19(13-28(27-14)17-6-8-18(9-7-17)31-22(23)24)21(29)26-16-4-2-15(3-5-16)20-12-25-10-11-30-20;/h2-9,13,20,22,25H,10-12H2,1H3,(H,26,29);1H/t20-;/m1./s1
InChIKeyQAIXTFCTPYCSQH-VEIFNGETSA-N
MW464.90 g/mol
LogP4.12
Rot. Bonds6

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

1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;hydrochloride (PubChem CID 90047416) has the molecular formula C22H23ClF2N4O3 and a molecular weight of 464.90 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;hydrochloride
PubChem CID90047416
Molecular FormulaC22H23ClF2N4O3
Molecular Weight464.90 g/mol
Exact Mass464.14
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;hydrochloride
SMILESCc1nn(-c2ccc(OC(F)F)cc2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1.Cl
InChIInChI=1S/C22H22F2N4O3.ClH/c1-14-19(13-28(27-14)17-6-8-18(9-7-17)31-22(23)24)21(29)26-16-4-2-15(3-5-16)20-12-25-10-11-30-20;/h2-9,13,20,22,25H,10-12H2,1H3,(H,26,29);1H/t20-;/m1./s1
InChIKeyQAIXTFCTPYCSQH-VEIFNGETSA-N
XLogP4.12
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 54.12
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]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;hydrochloride (CID 90047416) is 1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;hydrochloride is Cc1nn(-c2ccc(OC(F)F)cc2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1.Cl.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;hydrochloride?
The InChIKey is QAIXTFCTPYCSQH-VEIFNGETSA-N. The full InChI is InChI=1S/C22H22F2N4O3.ClH/c1-14-19(13-28(27-14)17-6-8-18(9-7-17)31-22(23)24)21(29)26-16-4-2-15(3-5-16)20-12-25-10-11-30-20;/h2-9,13,20,22,25H,10-12H2,1H3,(H,26,29);1H/t20-;/m1./s1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;hydrochloride?
1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;hydrochloride has a molecular weight of 464.90 g/mol, XLogP of 4.12, 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]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 90047416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).