3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea

C18H24N4O3 — CID 95134395

IUPAC3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCc2c1cnn2CCO
InChIInChI=1S/C18H24N4O3/c1-21(12-13-5-7-14(24)8-6-13)18(25)20-16-3-2-4-17-15(16)11-19-22(17)9-10-23/h5-8,11,16,23-24H,2-4,9-10,12H2,1H3,(H,20,25)/t16-/m1/s1
InChIKeyXDMQTJTYONPBJM-MRXNPFEDSA-N
MW344.42 g/mol
LogP1.80
Rot. Bonds5

About 3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea

3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea (PubChem CID 95134395) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea
PubChem CID95134395
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCc2c1cnn2CCO
InChIInChI=1S/C18H24N4O3/c1-21(12-13-5-7-14(24)8-6-13)18(25)20-16-3-2-4-17-15(16)11-19-22(17)9-10-23/h5-8,11,16,23-24H,2-4,9-10,12H2,1H3,(H,20,25)/t16-/m1/s1
InChIKeyXDMQTJTYONPBJM-MRXNPFEDSA-N
XLogP1.80
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea with MolForge

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Related Compounds

3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 95134232
3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 166180370
1-(2-fluorophenyl)-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methylurea
CID 97319979
2-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
CID 43695835
3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide
CID 62728115
3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,2-dimethylpropanamide
CID 63679207
4-hydroxy-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pentanamide
CID 79204522
1-[2-(4-fluorophenyl)ethyl]-3-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 42962126
1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 95134910
N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide
CID 79286729
N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylpyrrolidine-3-carboxamide
CID 63139711
(2S)-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide
CID 61156494

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea (CID 95134395) is 3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea is CN(Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCc2c1cnn2CCO.
What is the InChIKey of 3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea?
The InChIKey is XDMQTJTYONPBJM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-21(12-13-5-7-14(24)8-6-13)18(25)20-16-3-2-4-17-15(16)11-19-22(17)9-10-23/h5-8,11,16,23-24H,2-4,9-10,12H2,1H3,(H,20,25)/t16-/m1/s1.
What are the key properties of 3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea?
3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea has a molecular weight of 344.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 95134395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).