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

C21H19ClF2N4O3 — CID 71086750

IUPACN-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)c(Cl)c1)c1cnn(-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C21H19ClF2N4O3/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)/t19-/m1/s1
InChIKeyQIOOAVAQJJQTIU-LJQANCHMSA-N
MW448.86 g/mol
LogP4.04
Rot. Bonds6

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

N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 71086750) has the molecular formula C21H19ClF2N4O3 and a molecular weight of 448.86 g/mol. Its IUPAC name is N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide
PubChem CID71086750
Molecular FormulaC21H19ClF2N4O3
Molecular Weight448.86 g/mol
Exact Mass448.11
IUPAC NameN-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccc([C@H]2CNCCO2)c(Cl)c1)c1cnn(-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C21H19ClF2N4O3/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)/t19-/m1/s1
InChIKeyQIOOAVAQJJQTIU-LJQANCHMSA-N
XLogP4.04
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 54.04
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-[(2S)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide (CID 71086750) is N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide is 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-[(2S)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is QIOOAVAQJJQTIU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19ClF2N4O3/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)/t19-/m1/s1.
What are the key properties of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide?
N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 448.86 g/mol, XLogP of 4.04, 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-[(2S)-morpholin-2-yl]phenyl]-1-[4-(difluoromethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 71086750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).