1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea

C23H22F3N5O — CID 175601091

IUPAC1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea
SMILESCCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)NCC(F)C(F)F)c4c3)cn2)cc1
InChIInChI=1S/C23H22F3N5O/c1-2-14-3-6-17(7-4-14)31-13-16(10-29-31)15-5-8-20-18(9-15)21(12-27-20)30-23(32)28-11-19(24)22(25)26/h3-10,12-13,19,22,27H,2,11H2,1H3,(H2,28,30,32)
InChIKeyCZUDTWRIOKNXLG-UHFFFAOYSA-N
MW441.46 g/mol
LogP5.31
Rot. Bonds7

About 1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea

1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea (PubChem CID 175601091) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is 1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea
PubChem CID175601091
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea
SMILESCCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)NCC(F)C(F)F)c4c3)cn2)cc1
InChIInChI=1S/C23H22F3N5O/c1-2-14-3-6-17(7-4-14)31-13-16(10-29-31)15-5-8-20-18(9-15)21(12-27-20)30-23(32)28-11-19(24)22(25)26/h3-10,12-13,19,22,27H,2,11H2,1H3,(H2,28,30,32)
InChIKeyCZUDTWRIOKNXLG-UHFFFAOYSA-N
XLogP5.31
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea?
The IUPAC name of 1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea (CID 175601091) is 1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea is CCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)NCC(F)C(F)F)c4c3)cn2)cc1.
What is the InChIKey of 1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea?
The InChIKey is CZUDTWRIOKNXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-2-14-3-6-17(7-4-14)31-13-16(10-29-31)15-5-8-20-18(9-15)21(12-27-20)30-23(32)28-11-19(24)22(25)26/h3-10,12-13,19,22,27H,2,11H2,1H3,(H2,28,30,32).
What are the key properties of 1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea?
1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea has a molecular weight of 441.46 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea is sourced from PubChem (CID 175601091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).