1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea

C15H26N4O2 — CID 95909004

IUPAC1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESCO[C@@]1(C)C[C@@H](NC(=O)NCCCn2cccn2)C1(C)C
InChIInChI=1S/C15H26N4O2/c1-14(2)12(11-15(14,3)21-4)18-13(20)16-7-5-9-19-10-6-8-17-19/h6,8,10,12H,5,7,9,11H2,1-4H3,(H2,16,18,20)/t12-,15+/m1/s1
InChIKeyNFLROEYKNNYHBQ-DOMZBBRYSA-N
MW294.40 g/mol
LogP1.78
Rot. Bonds6

About 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea

1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea (PubChem CID 95909004) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea
PubChem CID95909004
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESCO[C@@]1(C)C[C@@H](NC(=O)NCCCn2cccn2)C1(C)C
InChIInChI=1S/C15H26N4O2/c1-14(2)12(11-15(14,3)21-4)18-13(20)16-7-5-9-19-10-6-8-17-19/h6,8,10,12H,5,7,9,11H2,1-4H3,(H2,16,18,20)/t12-,15+/m1/s1
InChIKeyNFLROEYKNNYHBQ-DOMZBBRYSA-N
XLogP1.78
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.78
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-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea
CID 95930538
1-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 95931426
1-(1-cyclopropylethyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47221371
1-amino-3-methyl-N-(3-pyrazol-1-ylpropyl)cyclohexane-1-carboxamide
CID 112701607
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
CID 103159909
1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 113223590
1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 111337992
2-(2-methoxyethylamino)-N-(3-pyrazol-1-ylpropyl)acetamide;hydrochloride
CID 119709927
3,4,5-trimethoxy-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37394118
1-(3-pyrazol-1-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 86931524
2-methyl-3-pyrazol-1-yl-N-(3-pyrazol-1-ylpropyl)propanamide
CID 131920894

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea?
The IUPAC name of 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea (CID 95909004) is 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea.
What is the SMILES notation for 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea?
The canonical SMILES for 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea is CO[C@@]1(C)C[C@@H](NC(=O)NCCCn2cccn2)C1(C)C.
What is the InChIKey of 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea?
The InChIKey is NFLROEYKNNYHBQ-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-14(2)12(11-15(14,3)21-4)18-13(20)16-7-5-9-19-10-6-8-17-19/h6,8,10,12H,5,7,9,11H2,1-4H3,(H2,16,18,20)/t12-,15+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea?
1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea has a molecular weight of 294.40 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-(3-pyrazol-1-ylpropyl)urea is sourced from PubChem (CID 95909004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).