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

C17H22N4O2 — CID 38884548

IUPAC1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
SMILESCOc1ccc(CNC(=O)N[C@H]2CCCc3c2cnn3C)cc1
InChIInChI=1S/C17H22N4O2/c1-21-16-5-3-4-15(14(16)11-19-21)20-17(22)18-10-12-6-8-13(23-2)9-7-12/h6-9,11,15H,3-5,10H2,1-2H3,(H2,18,20,22)/t15-/m0/s1
InChIKeyYXWZYCBDWIAUSO-HNNXBMFYSA-N
MW314.39 g/mol
LogP2.31
Rot. Bonds4

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

1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea (PubChem CID 38884548) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
PubChem CID38884548
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
SMILESCOc1ccc(CNC(=O)N[C@H]2CCCc3c2cnn3C)cc1
InChIInChI=1S/C17H22N4O2/c1-21-16-5-3-4-15(14(16)11-19-21)20-17(22)18-10-12-6-8-13(23-2)9-7-12/h6-9,11,15H,3-5,10H2,1-2H3,(H2,18,20,22)/t15-/m0/s1
InChIKeyYXWZYCBDWIAUSO-HNNXBMFYSA-N
XLogP2.31
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea
CID 95192160
2-(3,4-dimethoxyphenyl)-N-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94080097
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 55923777
1-[(4-hydroxyoxan-4-yl)methyl]-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 136523674
4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
CID 43727317
1-[2-(2-methylphenoxy)ethyl]-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 51089236
1-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropane-1-carboxamide
CID 65464227
1-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119293137
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropanecarboxamide
CID 42958313
2-methoxy-2-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
CID 113233382
1-[(1R)-2-methoxy-1-(5-methylfuran-2-yl)ethyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 97071249
1-[(1R)-2-methoxy-1-(5-methylfuran-2-yl)ethyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 97071251

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea (CID 38884548) is 1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea is COc1ccc(CNC(=O)N[C@H]2CCCc3c2cnn3C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?
The InChIKey is YXWZYCBDWIAUSO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-21-16-5-3-4-15(14(16)11-19-21)20-17(22)18-10-12-6-8-13(23-2)9-7-12/h6-9,11,15H,3-5,10H2,1-2H3,(H2,18,20,22)/t15-/m0/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?
1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea has a molecular weight of 314.39 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea is sourced from PubChem (CID 38884548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).