1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea

C18H23FN4O — CID 52658204

IUPAC1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
SMILESCCN(Cc1cccc(F)c1)C(=O)N[C@H]1CCCc2c1cnn2C
InChIInChI=1S/C18H23FN4O/c1-3-23(12-13-6-4-7-14(19)10-13)18(24)21-16-8-5-9-17-15(16)11-20-22(17)2/h4,6-7,10-11,16H,3,5,8-9,12H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyCIELNDDLRTXUEM-INIZCTEOSA-N
MW330.41 g/mol
LogP3.17
Rot. Bonds4

About 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea

1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea (PubChem CID 52658204) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea.

Molecular Properties

Compound Name1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
PubChem CID52658204
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
SMILESCCN(Cc1cccc(F)c1)C(=O)N[C@H]1CCCc2c1cnn2C
InChIInChI=1S/C18H23FN4O/c1-3-23(12-13-6-4-7-14(19)10-13)18(24)21-16-8-5-9-17-15(16)11-20-22(17)2/h4,6-7,10-11,16H,3,5,8-9,12H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyCIELNDDLRTXUEM-INIZCTEOSA-N
XLogP3.17
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea with MolForge

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Related Compounds

3-cyclopentyl-1-ethyl-1-[(3-fluorophenyl)methyl]urea
CID 38162216
3-(3-fluorophenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51089109
1-cyclopropyl-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-1-(pyridin-2-ylmethyl)urea
CID 94172067
6-fluoro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyridine-2-carboxamide
CID 115497317
3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea
CID 97123460
N,N-diethyl-4-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)sulfamoyl]benzamide
CID 47954940
(2S)-2-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-phenylpropanamide
CID 119293122
(2R)-2-methyl-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenylpentanamide
CID 97258746
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropanecarboxamide
CID 42958313
1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea
CID 95192160
6-fluoro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyridine-3-carboxamide
CID 63979904
2-[4-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 43752494

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?
The IUPAC name of 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea (CID 52658204) is 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea.
What is the SMILES notation for 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?
The canonical SMILES for 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea is CCN(Cc1cccc(F)c1)C(=O)N[C@H]1CCCc2c1cnn2C.
What is the InChIKey of 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?
The InChIKey is CIELNDDLRTXUEM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-3-23(12-13-6-4-7-14(19)10-13)18(24)21-16-8-5-9-17-15(16)11-20-22(17)2/h4,6-7,10-11,16H,3,5,8-9,12H2,1-2H3,(H,21,24)/t16-/m0/s1.
What are the key properties of 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?
1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea has a molecular weight of 330.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(3-fluorophenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea is sourced from PubChem (CID 52658204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).