5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide

C31H24ClF2N3O5 — CID 70408610

IUPAC5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(OC(F)F)cc2)cc1)N1CC(c2ccc3c(c2)OCCO3)=C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C31H24ClF2N3O5/c32-21-4-1-19(2-5-21)29-26(20-3-14-27-28(17-20)40-16-15-39-27)18-37(36-29)31(38)35-22-6-8-23(9-7-22)41-24-10-12-25(13-11-24)42-30(33)34/h1-14,17,30,36H,15-16,18H2,(H,35,38)
InChIKeyIZBXAGKLMQFZML-UHFFFAOYSA-N
MW592.00 g/mol
LogP7.43
Rot. Bonds7

About 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide

5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide (PubChem CID 70408610) has the molecular formula C31H24ClF2N3O5 and a molecular weight of 592.00 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide
PubChem CID70408610
Molecular FormulaC31H24ClF2N3O5
Molecular Weight592.00 g/mol
Exact Mass591.14
IUPAC Name5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(OC(F)F)cc2)cc1)N1CC(c2ccc3c(c2)OCCO3)=C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C31H24ClF2N3O5/c32-21-4-1-19(2-5-21)29-26(20-3-14-27-28(17-20)40-16-15-39-27)18-37(36-29)31(38)35-22-6-8-23(9-7-22)41-24-10-12-25(13-11-24)42-30(33)34/h1-14,17,30,36H,15-16,18H2,(H,35,38)
InChIKeyIZBXAGKLMQFZML-UHFFFAOYSA-N
XLogP7.43
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.00
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide (CID 70408610) is 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Oc2ccc(OC(F)F)cc2)cc1)N1CC(c2ccc3c(c2)OCCO3)=C(c2ccc(Cl)cc2)N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide?
The InChIKey is IZBXAGKLMQFZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF2N3O5/c32-21-4-1-19(2-5-21)29-26(20-3-14-27-28(17-20)40-16-15-39-27)18-37(36-29)31(38)35-22-6-8-23(9-7-22)41-24-10-12-25(13-11-24)42-30(33)34/h1-14,17,30,36H,15-16,18H2,(H,35,38).
What are the key properties of 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 592.00 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70408610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).