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

C27H25F3N4O4 — CID 71451433

IUPAC1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)C2)cc1OC
InChIInChI=1S/C27H25F3N4O4/c1-16(35)34-23(15-22(33-34)18-6-13-24(37-2)25(14-18)38-3)17-4-9-20(10-5-17)31-26(36)32-21-11-7-19(8-12-21)27(28,29)30/h4-14,23H,15H2,1-3H3,(H2,31,32,36)
InChIKeyBYSYJAFMZXURPS-UHFFFAOYSA-N
MW526.52 g/mol
LogP6.06
Rot. Bonds6

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

1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 71451433) has the molecular formula C27H25F3N4O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID71451433
Molecular FormulaC27H25F3N4O4
Molecular Weight526.52 g/mol
Exact Mass526.18
IUPAC Name1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)C2)cc1OC
InChIInChI=1S/C27H25F3N4O4/c1-16(35)34-23(15-22(33-34)18-6-13-24(37-2)25(14-18)38-3)17-4-9-20(10-5-17)31-26(36)32-21-11-7-19(8-12-21)27(28,29)30/h4-14,23H,15H2,1-3H3,(H2,31,32,36)
InChIKeyBYSYJAFMZXURPS-UHFFFAOYSA-N
XLogP6.06
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]pentanamide
CID 9829555
N,3-bis(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno(1,2-c)pyrazole-2-carboxamide
CID 53364309
1-[3-[4-(4-Benzylpiperazin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 155531048
1-[5-(3,4-Dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 155562037
1-[5-(3,4-Dimethoxyphenyl)-3-[4-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 155569579
Acetamide, N-(4-(7-acetyl-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)phenyl)-2,2,2-trifluoro-
CID 3072687
N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-6,7-dimethoxy-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56661807
N-(4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56666595
N-(4-fluorophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56680161
1-[5-(3,4-Dimethoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 155517972
1-[3-[4-(4-Benzylpiperidin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 155552076
8-(4-aminophenyl)-5-methyl-N-phenyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide
CID 10668684

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 71451433) is 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)C2)cc1OC.
What is the InChIKey of 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is BYSYJAFMZXURPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4/c1-16(35)34-23(15-22(33-34)18-6-13-24(37-2)25(14-18)38-3)17-4-9-20(10-5-17)31-26(36)32-21-11-7-19(8-12-21)27(28,29)30/h4-14,23H,15H2,1-3H3,(H2,31,32,36).
What are the key properties of 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 526.52 g/mol, XLogP of 6.06, 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-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71451433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).