1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea

C17H30N4O2 — CID 124728449

IUPAC1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
SMILESCc1c([C@H](C)NC(=O)NCCO[C@H]2CCCC[C@H]2C)cnn1C
InChIInChI=1S/C17H30N4O2/c1-12-7-5-6-8-16(12)23-10-9-18-17(22)20-13(2)15-11-19-21(4)14(15)3/h11-13,16H,5-10H2,1-4H3,(H2,18,20,22)/t12-,13+,16+/m1/s1
InChIKeyDLFQWTBUHFHBPU-WWGRRREGSA-N
MW322.45 g/mol
LogP2.68
Rot. Bonds6

About 1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea

1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea (PubChem CID 124728449) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
PubChem CID124728449
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
SMILESCc1c([C@H](C)NC(=O)NCCO[C@H]2CCCC[C@H]2C)cnn1C
InChIInChI=1S/C17H30N4O2/c1-12-7-5-6-8-16(12)23-10-9-18-17(22)20-13(2)15-11-19-21(4)14(15)3/h11-13,16H,5-10H2,1-4H3,(H2,18,20,22)/t12-,13+,16+/m1/s1
InChIKeyDLFQWTBUHFHBPU-WWGRRREGSA-N
XLogP2.68
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95130552
1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
CID 129432106
1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 124850689
1-[2-(2-methylcyclohexyl)oxyethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea
CID 56781475
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(5-methylhexan-2-yl)urea
CID 112828680
5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(2-methylcyclohexyl)oxyethyl]pyrazole-4-carboxamide
CID 71886952
1-methyl-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]pyrazole-4-carboxamide
CID 51726444
1-methyl-N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]pyrazole-4-carboxamide
CID 51726445
1-methyl-N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 95157228
1,3,5-trimethyl-N-[2-(2-methylcyclohexyl)oxyethyl]pyrazole-4-carboxamide
CID 51081065
1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 94188210
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 51948677

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
The IUPAC name of 1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea (CID 124728449) is 1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea.
What is the SMILES notation for 1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
The canonical SMILES for 1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea is Cc1c([C@H](C)NC(=O)NCCO[C@H]2CCCC[C@H]2C)cnn1C.
What is the InChIKey of 1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
The InChIKey is DLFQWTBUHFHBPU-WWGRRREGSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-12-7-5-6-8-16(12)23-10-9-18-17(22)20-13(2)15-11-19-21(4)14(15)3/h11-13,16H,5-10H2,1-4H3,(H2,18,20,22)/t12-,13+,16+/m1/s1.
What are the key properties of 1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea has a molecular weight of 322.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea is sourced from PubChem (CID 124728449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).