1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea

C18H28N4O2 — CID 95134910

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea
SMILESO=C(NCCC1=CCCCC1)N[C@H]1CCCc2c1cnn2CCO
InChIInChI=1S/C18H28N4O2/c23-12-11-22-17-8-4-7-16(15(17)13-20-22)21-18(24)19-10-9-14-5-2-1-3-6-14/h5,13,16,23H,1-4,6-12H2,(H2,19,21,24)/t16-/m0/s1
InChIKeyFHSKVLYCBKXISM-INIZCTEOSA-N
MW332.45 g/mol
LogP2.44
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea

1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea (PubChem CID 95134910) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea
PubChem CID95134910
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea
SMILESO=C(NCCC1=CCCCC1)N[C@H]1CCCc2c1cnn2CCO
InChIInChI=1S/C18H28N4O2/c23-12-11-22-17-8-4-7-16(15(17)13-20-22)21-18(24)19-10-9-14-5-2-1-3-6-14/h5,13,16,23H,1-4,6-12H2,(H2,19,21,24)/t16-/m0/s1
InChIKeyFHSKVLYCBKXISM-INIZCTEOSA-N
XLogP2.44
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-3-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 42962126
1-[(5-ethylthiophen-2-yl)methyl]-3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 95133900
3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea
CID 95134395
1-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-pyridin-3-ylurea
CID 94125968
3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,2-dimethylpropanamide
CID 63679207
3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide
CID 62728115
4-hydroxy-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pentanamide
CID 79204522
(2S)-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide
CID 61156494
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]pyrrolidine-3-carboxamide
CID 63005680
N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylpyrrolidine-3-carboxamide
CID 63139711
2-[[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]sulfamoyl]acetic acid
CID 43697511

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea (CID 95134910) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea is O=C(NCCC1=CCCCC1)N[C@H]1CCCc2c1cnn2CCO.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea?
The InChIKey is FHSKVLYCBKXISM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O2/c23-12-11-22-17-8-4-7-16(15(17)13-20-22)21-18(24)19-10-9-14-5-2-1-3-6-14/h5,13,16,23H,1-4,6-12H2,(H2,19,21,24)/t16-/m0/s1.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea?
1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea has a molecular weight of 332.45 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]urea is sourced from PubChem (CID 95134910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).