1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C19H19F3N4OS — CID 122244569

IUPAC1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1nn(CCNC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1-c1cccs1
InChIInChI=1S/C19H19F3N4OS/c1-12-17(16-7-4-10-28-16)13(2)26(25-12)9-8-23-18(27)24-15-6-3-5-14(11-15)19(20,21)22/h3-7,10-11H,8-9H2,1-2H3,(H2,23,24,27)
InChIKeyDKGCVYBCQPCLRU-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.07
Rot. Bonds5

About 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 122244569) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID122244569
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1nn(CCNC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1-c1cccs1
InChIInChI=1S/C19H19F3N4OS/c1-12-17(16-7-4-10-28-16)13(2)26(25-12)9-8-23-18(27)24-15-6-3-5-14(11-15)19(20,21)22/h3-7,10-11H,8-9H2,1-2H3,(H2,23,24,27)
InChIKeyDKGCVYBCQPCLRU-UHFFFAOYSA-N
XLogP5.07
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 52951614
CID 52951614
CID 2820493
CID 2820493
CID 2816301
CID 2816301
CID 2819179
CID 2819179
CID 31646009
CID 31646009
CID 71797412
CID 71797412
CID 71797441
CID 71797441
CID 71797482
CID 71797482
CID 71807790
CID 71807790
CID 71807791
CID 71807791
CID 86266316
CID 86266316
CID 86266368
CID 86266368

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 122244569) is 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1nn(CCNC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1-c1cccs1.
What is the InChIKey of 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DKGCVYBCQPCLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c1-12-17(16-7-4-10-28-16)13(2)26(25-12)9-8-23-18(27)24-15-6-3-5-14(11-15)19(20,21)22/h3-7,10-11H,8-9H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 408.45 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122244569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).