1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea

C18H20F3N7O — CID 155947926

IUPAC1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea
SMILESCC(C)n1cnnc1CCNC(=O)Nc1ccn(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H20F3N7O/c1-12(2)27-11-23-25-16(27)6-8-22-17(29)24-15-7-9-28(26-15)14-5-3-4-13(10-14)18(19,20)21/h3-5,7,9-12H,6,8H2,1-2H3,(H2,22,24,26,29)
InChIKeyRMHUSOVINVYBON-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.43
Rot. Bonds6

About 1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea

1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea (PubChem CID 155947926) has the molecular formula C18H20F3N7O and a molecular weight of 407.40 g/mol. Its IUPAC name is 1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea
PubChem CID155947926
Molecular FormulaC18H20F3N7O
Molecular Weight407.40 g/mol
Exact Mass407.17
IUPAC Name1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea
SMILESCC(C)n1cnnc1CCNC(=O)Nc1ccn(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H20F3N7O/c1-12(2)27-11-23-25-16(27)6-8-22-17(29)24-15-7-9-28(26-15)14-5-3-4-13(10-14)18(19,20)21/h3-5,7,9-12H,6,8H2,1-2H3,(H2,22,24,26,29)
InChIKeyRMHUSOVINVYBON-UHFFFAOYSA-N
XLogP3.43
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 119504405
(3R)-3-hydroxy-N-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-1-carboxamide
CID 99777369
3-methyl-1-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122089359
N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
CID 56826347
N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 119504404
(2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide
CID 97009452
1-(1-propan-2-ylpyrazol-4-yl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 74235563
5,5-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]oxolane-2-carboxamide
CID 139008920
4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436157
1-(2-hydroxyethyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea
CID 111458949
3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 58072339
(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
CID 119360865

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea?
The IUPAC name of 1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea (CID 155947926) is 1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea?
The canonical SMILES for 1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea is CC(C)n1cnnc1CCNC(=O)Nc1ccn(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea?
The InChIKey is RMHUSOVINVYBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O/c1-12(2)27-11-23-25-16(27)6-8-22-17(29)24-15-7-9-28(26-15)14-5-3-4-13(10-14)18(19,20)21/h3-5,7,9-12H,6,8H2,1-2H3,(H2,22,24,26,29).
What are the key properties of 1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea?
1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea has a molecular weight of 407.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]urea is sourced from PubChem (CID 155947926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).