N-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

C27H21FN4O3 — CID 59463173

IUPACN-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C27H21FN4O3/c28-19-7-11-21(12-8-19)35-22-13-9-20(10-14-22)30-27(34)32-25(23-5-1-2-6-26(23)33)16-24(31-32)18-4-3-15-29-17-18/h1-15,17,25,33H,16H2,(H,30,34)
InChIKeyQOLFYBNWJCLHLE-UHFFFAOYSA-N
MW468.49 g/mol
LogP6.10
Rot. Bonds5

About N-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

N-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59463173) has the molecular formula C27H21FN4O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
PubChem CID59463173
Molecular FormulaC27H21FN4O3
Molecular Weight468.49 g/mol
Exact Mass468.16
IUPAC NameN-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C27H21FN4O3/c28-19-7-11-21(12-8-19)35-22-13-9-20(10-14-22)30-27(34)32-25(23-5-1-2-6-26(23)33)16-24(31-32)18-4-3-15-29-17-18/h1-15,17,25,33H,16H2,(H,30,34)
InChIKeyQOLFYBNWJCLHLE-UHFFFAOYSA-N
XLogP6.10
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 59463173) is N-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of N-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is QOLFYBNWJCLHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3/c28-19-7-11-21(12-8-19)35-22-13-9-20(10-14-22)30-27(34)32-25(23-5-1-2-6-26(23)33)16-24(31-32)18-4-3-15-29-17-18/h1-15,17,25,33H,16H2,(H,30,34).
What are the key properties of N-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
N-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 468.49 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59463173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).