3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea

C20H28N4O — CID 97123460

IUPAC3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1CCCc2c1cnn2-c1ccc(C)c(C)c1
InChIInChI=1S/C20H28N4O/c1-5-23(6-2)20(25)22-18-8-7-9-19-17(18)13-21-24(19)16-11-10-14(3)15(4)12-16/h10-13,18H,5-9H2,1-4H3,(H,22,25)/t18-/m0/s1
InChIKeyDQCNKAYPOKMONS-SFHVURJKSA-N
MW340.47 g/mol
LogP3.92
Rot. Bonds4

About 3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea

3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea (PubChem CID 97123460) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea
PubChem CID97123460
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1CCCc2c1cnn2-c1ccc(C)c(C)c1
InChIInChI=1S/C20H28N4O/c1-5-23(6-2)20(25)22-18-8-7-9-19-17(18)13-21-24(19)16-11-10-14(3)15(4)12-16/h10-13,18H,5-9H2,1-4H3,(H,22,25)/t18-/m0/s1
InChIKeyDQCNKAYPOKMONS-SFHVURJKSA-N
XLogP3.92
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]butanamide
CID 42359157
N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide
CID 42355689
N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]cyclopentanecarboxamide
CID 25384334
N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,4,4-trifluorobutanamide
CID 45211075
methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate
CID 24793406
N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-hydroxypyridine-2-carboxamide
CID 97134645
N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-phenoxypropanamide
CID 42244287
N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 26401719
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
CID 92558768
3-(benzimidazol-1-yl)-N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
CID 42099150
N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
CID 26320525
(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 94133505

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea?
The IUPAC name of 3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea (CID 97123460) is 3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea is CCN(CC)C(=O)N[C@H]1CCCc2c1cnn2-c1ccc(C)c(C)c1.
What is the InChIKey of 3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea?
The InChIKey is DQCNKAYPOKMONS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N4O/c1-5-23(6-2)20(25)22-18-8-7-9-19-17(18)13-21-24(19)16-11-10-14(3)15(4)12-16/h10-13,18H,5-9H2,1-4H3,(H,22,25)/t18-/m0/s1.
What are the key properties of 3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea?
3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea has a molecular weight of 340.47 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea is sourced from PubChem (CID 97123460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).