1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea

C17H15F3N4OS — CID 42874408

IUPAC1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCc1[nH]nc(-c2cccs2)c1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N4OS/c1-2-12-14(15(24-23-12)13-4-3-9-26-13)22-16(25)21-11-7-5-10(6-8-11)17(18,19)20/h3-9H,2H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyDTPLZMRFSQQKSL-UHFFFAOYSA-N
MW380.40 g/mol
LogP5.36
Rot. Bonds4

About 1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea

1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 42874408) has the molecular formula C17H15F3N4OS and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID42874408
Molecular FormulaC17H15F3N4OS
Molecular Weight380.40 g/mol
Exact Mass380.09
IUPAC Name1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCc1[nH]nc(-c2cccs2)c1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N4OS/c1-2-12-14(15(24-23-12)13-4-3-9-26-13)22-16(25)21-11-7-5-10(6-8-11)17(18,19)20/h3-9H,2H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyDTPLZMRFSQQKSL-UHFFFAOYSA-N
XLogP5.36
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 42874408) is 1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea is CCc1[nH]nc(-c2cccs2)c1NC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is DTPLZMRFSQQKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4OS/c1-2-12-14(15(24-23-12)13-4-3-9-26-13)22-16(25)21-11-7-5-10(6-8-11)17(18,19)20/h3-9H,2H2,1H3,(H,23,24)(H2,21,22,25).
What are the key properties of 1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 380.40 g/mol, XLogP of 5.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-3-thiophen-2-yl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42874408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).