1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea

C19H24N4O3 — CID 75404569

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea
SMILESO=C(NCc1nn(-c2ccccc2)c2c1CCC2)NCC1COCCO1
InChIInChI=1S/C19H24N4O3/c24-19(20-11-15-13-25-9-10-26-15)21-12-17-16-7-4-8-18(16)23(22-17)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,20,21,24)
InChIKeyJKXLGTGJOCYOJX-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.58
Rot. Bonds5

About 1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea

1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea (PubChem CID 75404569) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea
PubChem CID75404569
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea
SMILESO=C(NCc1nn(-c2ccccc2)c2c1CCC2)NCC1COCCO1
InChIInChI=1S/C19H24N4O3/c24-19(20-11-15-13-25-9-10-26-15)21-12-17-16-7-4-8-18(16)23(22-17)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,20,21,24)
InChIKeyJKXLGTGJOCYOJX-UHFFFAOYSA-N
XLogP1.58
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea (CID 75404569) is 1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea is O=C(NCc1nn(-c2ccccc2)c2c1CCC2)NCC1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea?
The InChIKey is JKXLGTGJOCYOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c24-19(20-11-15-13-25-9-10-26-15)21-12-17-16-7-4-8-18(16)23(22-17)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,20,21,24).
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea?
1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea has a molecular weight of 356.43 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]urea is sourced from PubChem (CID 75404569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).