1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea

C17H26N4O2 — CID 125156866

IUPAC1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea
SMILESCn1nc(C2CC2)cc1NC(=O)N[C@@H]1COC2(CCCCC2)C1
InChIInChI=1S/C17H26N4O2/c1-21-15(9-14(20-21)12-5-6-12)19-16(22)18-13-10-17(23-11-13)7-3-2-4-8-17/h9,12-13H,2-8,10-11H2,1H3,(H2,18,19,22)/t13-/m0/s1
InChIKeyQMHSQHWVOBJADZ-ZDUSSCGKSA-N
MW318.42 g/mol
LogP2.91
Rot. Bonds3

About 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea

1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea (PubChem CID 125156866) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea.

Molecular Properties

Compound Name1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea
PubChem CID125156866
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea
SMILESCn1nc(C2CC2)cc1NC(=O)N[C@@H]1COC2(CCCCC2)C1
InChIInChI=1S/C17H26N4O2/c1-21-15(9-14(20-21)12-5-6-12)19-16(22)18-13-10-17(23-11-13)7-3-2-4-8-17/h9,12-13H,2-8,10-11H2,1H3,(H2,18,19,22)/t13-/m0/s1
InChIKeyQMHSQHWVOBJADZ-ZDUSSCGKSA-N
XLogP2.91
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea?
The IUPAC name of 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea (CID 125156866) is 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea.
What is the SMILES notation for 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea?
The canonical SMILES for 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea is Cn1nc(C2CC2)cc1NC(=O)N[C@@H]1COC2(CCCCC2)C1.
What is the InChIKey of 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea?
The InChIKey is QMHSQHWVOBJADZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-21-15(9-14(20-21)12-5-6-12)19-16(22)18-13-10-17(23-11-13)7-3-2-4-8-17/h9,12-13H,2-8,10-11H2,1H3,(H2,18,19,22)/t13-/m0/s1.
What are the key properties of 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea?
1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea has a molecular weight of 318.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea is sourced from PubChem (CID 125156866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).