1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea

C18H21F3N4O2 — CID 72718601

IUPAC1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea
SMILESCOc1ccccc1NC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C18H21F3N4O2/c1-27-15-9-5-3-7-13(15)23-17(26)22-10-11-25-14-8-4-2-6-12(14)16(24-25)18(19,20)21/h3,5,7,9H,2,4,6,8,10-11H2,1H3,(H2,22,23,26)
InChIKeyPYWQTULLYCXLEV-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.61
Rot. Bonds5

About 1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea

1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea (PubChem CID 72718601) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea
PubChem CID72718601
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea
SMILESCOc1ccccc1NC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C18H21F3N4O2/c1-27-15-9-5-3-7-13(15)23-17(26)22-10-11-25-14-8-4-2-6-12(14)16(24-25)18(19,20)21/h3,5,7,9H,2,4,6,8,10-11H2,1H3,(H2,22,23,26)
InChIKeyPYWQTULLYCXLEV-UHFFFAOYSA-N
XLogP3.61
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24958669
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24960132
N-(2,4-Dimethoxy-phenyl)-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetamide
CID 645081
N-(2-Methoxy-phenyl)-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetamide
CID 646281
N-(5-chloro-2-methoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 1129711
1-(2-Methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 4885279
3-[(4-Fluorophenoxy)methyl]-1-methyl-N-[3-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine-5-carboxamide
CID 53018434
[2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296269
[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296567
[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3,3,3-trifluoro-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296576
[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296760
[2,5-difluoro-4-[5-(2-phenylpropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296852

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea (CID 72718601) is 1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea is COc1ccccc1NC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea?
The InChIKey is PYWQTULLYCXLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-27-15-9-5-3-7-13(15)23-17(26)22-10-11-25-14-8-4-2-6-12(14)16(24-25)18(19,20)21/h3,5,7,9H,2,4,6,8,10-11H2,1H3,(H2,22,23,26).
What are the key properties of 1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea?
1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea has a molecular weight of 382.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]urea is sourced from PubChem (CID 72718601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).