N-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

C30H26F2N4O2 — CID 14277374

IUPACN-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCN(C)c1ccc(Oc2ccc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(F)cc4)=N3)cc2)cc1
InChIInChI=1S/C30H26F2N4O2/c1-35(2)25-13-17-27(18-14-25)38-26-15-11-24(12-16-26)33-30(37)36-19-28(20-3-7-22(31)8-4-20)29(34-36)21-5-9-23(32)10-6-21/h3-18,28H,19H2,1-2H3,(H,33,37)
InChIKeyQFNXAOAYYHYZHS-UHFFFAOYSA-N
MW512.56 g/mol
LogP6.86
Rot. Bonds6

About N-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

N-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277374) has the molecular formula C30H26F2N4O2 and a molecular weight of 512.56 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277374
Molecular FormulaC30H26F2N4O2
Molecular Weight512.56 g/mol
Exact Mass512.20
IUPAC NameN-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCN(C)c1ccc(Oc2ccc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(F)cc4)=N3)cc2)cc1
InChIInChI=1S/C30H26F2N4O2/c1-35(2)25-13-17-27(18-14-25)38-26-15-11-24(12-16-26)33-30(37)36-19-28(20-3-7-22(31)8-4-20)29(34-36)21-5-9-23(32)10-6-21/h3-18,28H,19H2,1-2H3,(H,33,37)
InChIKeyQFNXAOAYYHYZHS-UHFFFAOYSA-N
XLogP6.86
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 14277374) is N-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is CN(C)c1ccc(Oc2ccc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(F)cc4)=N3)cc2)cc1.
What is the InChIKey of N-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is QFNXAOAYYHYZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O2/c1-35(2)25-13-17-27(18-14-25)38-26-15-11-24(12-16-26)33-30(37)36-19-28(20-3-7-22(31)8-4-20)29(34-36)21-5-9-23(32)10-6-21/h3-18,28H,19H2,1-2H3,(H,33,37).
What are the key properties of N-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
N-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 512.56 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)phenoxy]phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).