1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea

C26H25FN4O4 — CID 71453240

IUPAC1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4ccccc4F)cc3)C2)cc1OC
InChIInChI=1S/C26H25FN4O4/c1-16(32)31-23(15-22(30-31)18-10-13-24(34-2)25(14-18)35-3)17-8-11-19(12-9-17)28-26(33)29-21-7-5-4-6-20(21)27/h4-14,23H,15H2,1-3H3,(H2,28,29,33)
InChIKeyLFXNWTARBBTGOQ-UHFFFAOYSA-N
MW476.51 g/mol
LogP5.18
Rot. Bonds6

About 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea

1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea (PubChem CID 71453240) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea
PubChem CID71453240
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Name1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4ccccc4F)cc3)C2)cc1OC
InChIInChI=1S/C26H25FN4O4/c1-16(32)31-23(15-22(30-31)18-10-13-24(34-2)25(14-18)35-3)17-8-11-19(12-9-17)28-26(33)29-21-7-5-4-6-20(21)27/h4-14,23H,15H2,1-3H3,(H2,28,29,33)
InChIKeyLFXNWTARBBTGOQ-UHFFFAOYSA-N
XLogP5.18
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea (CID 71453240) is 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea is COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4ccccc4F)cc3)C2)cc1OC.
What is the InChIKey of 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea?
The InChIKey is LFXNWTARBBTGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-16(32)31-23(15-22(30-31)18-10-13-24(34-2)25(14-18)35-3)17-8-11-19(12-9-17)28-26(33)29-21-7-5-4-6-20(21)27/h4-14,23H,15H2,1-3H3,(H2,28,29,33).
What are the key properties of 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea?
1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea has a molecular weight of 476.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 71453240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).