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

C21H20Cl2F2N4O3 — CID 71086794

IUPACN-[3-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc([C@@H]2CNCCO2)c(Cl)c1)c1cnn(-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C21H19ClF2N4O3.ClH/c22-18-9-14(1-6-17(18)19-11-25-7-8-30-19)27-20(29)13-10-26-28(12-13)15-2-4-16(5-3-15)31-21(23)24;/h1-6,9-10,12,19,21,25H,7-8,11H2,(H,27,29);1H/t19-;/m0./s1
InChIKeyXGTXAEWLUNSBLU-FYZYNONXSA-N
MW485.32 g/mol
LogP4.46
Rot. Bonds6

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

N-[3-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide;hydrochloride (PubChem CID 71086794) has the molecular formula C21H20Cl2F2N4O3 and a molecular weight of 485.32 g/mol. Its IUPAC name is N-[3-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide;hydrochloride
PubChem CID71086794
Molecular FormulaC21H20Cl2F2N4O3
Molecular Weight485.32 g/mol
Exact Mass484.09
IUPAC NameN-[3-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc([C@@H]2CNCCO2)c(Cl)c1)c1cnn(-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C21H19ClF2N4O3.ClH/c22-18-9-14(1-6-17(18)19-11-25-7-8-30-19)27-20(29)13-10-26-28(12-13)15-2-4-16(5-3-15)31-21(23)24;/h1-6,9-10,12,19,21,25H,7-8,11H2,(H,27,29);1H/t19-;/m0./s1
InChIKeyXGTXAEWLUNSBLU-FYZYNONXSA-N
XLogP4.46
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.32
LogP ≤ 54.46
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-[(2R)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[3-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide;hydrochloride (CID 71086794) is N-[3-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[3-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide;hydrochloride is Cl.O=C(Nc1ccc([C@@H]2CNCCO2)c(Cl)c1)c1cnn(-c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of N-[3-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide;hydrochloride?
The InChIKey is XGTXAEWLUNSBLU-FYZYNONXSA-N. The full InChI is InChI=1S/C21H19ClF2N4O3.ClH/c22-18-9-14(1-6-17(18)19-11-25-7-8-30-19)27-20(29)13-10-26-28(12-13)15-2-4-16(5-3-15)31-21(23)24;/h1-6,9-10,12,19,21,25H,7-8,11H2,(H,27,29);1H/t19-;/m0./s1.
What are the key properties of N-[3-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide;hydrochloride?
N-[3-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide;hydrochloride has a molecular weight of 485.32 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 71086794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).