1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

C20H19F3N4O2 — CID 42687479

IUPAC1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCc1[nH]nc(-c2cccc(OC)c2)c1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N4O2/c1-3-16-18(17(27-26-16)12-5-4-6-15(11-12)29-2)25-19(28)24-14-9-7-13(8-10-14)20(21,22)23/h4-11H,3H2,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyRDOAIOARQSGACM-UHFFFAOYSA-N
MW404.39 g/mol
LogP5.31
Rot. Bonds5

About 1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 42687479) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID42687479
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCc1[nH]nc(-c2cccc(OC)c2)c1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N4O2/c1-3-16-18(17(27-26-16)12-5-4-6-15(11-12)29-2)25-19(28)24-14-9-7-13(8-10-14)20(21,22)23/h4-11H,3H2,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyRDOAIOARQSGACM-UHFFFAOYSA-N
XLogP5.31
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-2,2-dimethylpropanamide
CID 42686883
1-(4-fluorophenyl)-3-[3-(3-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]urea
CID 42687470
1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42874292
N-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-methylbutanamide
CID 42686897
N-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-2-fluorobenzamide
CID 42686892
N-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]cyclohexanecarboxamide
CID 42686888
1-[3-(2,4-dimethoxyphenyl)-5-ethyl-1H-pyrazol-4-yl]-3-(3-fluorophenyl)urea
CID 42874376
N-[3-(3-fluorophenyl)-5-propyl-1H-pyrazol-4-yl]-4-(trifluoromethyl)benzamide
CID 42686326
N-[3-(3-methoxyphenyl)-5-propyl-1H-pyrazol-4-yl]-2-phenylacetamide
CID 42686943
1-(3-cyanophenyl)-3-[5-ethyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]urea
CID 42874335
2,4-difluoro-N-[3-(3-methoxyphenyl)-5-propyl-1H-pyrazol-4-yl]benzamide
CID 42686957
(2R)-2-(3-methoxyphenoxy)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 92681503

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 42687479) is 1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is CCc1[nH]nc(-c2cccc(OC)c2)c1NC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is RDOAIOARQSGACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-3-16-18(17(27-26-16)12-5-4-6-15(11-12)29-2)25-19(28)24-14-9-7-13(8-10-14)20(21,22)23/h4-11H,3H2,1-2H3,(H,26,27)(H2,24,25,28).
What are the key properties of 1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 404.39 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42687479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).