1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea

C30H30N6O2 — CID 74924990

IUPAC1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea
SMILESO=C(Nc1cc(-c2ccccc2)nn1C1NC(=O)C2CCCC2N1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30N6O2/c37-28-23-17-10-18-24(23)31-29(34-28)36-26(19-25(35-36)20-11-4-1-5-12-20)32-30(38)33-27(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,19,23-24,27,29,31H,10,17-18H2,(H,34,37)(H2,32,33,38)
InChIKeyUUWQBTVTYLXWEF-UHFFFAOYSA-N
MW506.61 g/mol
LogP4.81
Rot. Bonds6

About 1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea

1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea (PubChem CID 74924990) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea
PubChem CID74924990
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Name1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea
SMILESO=C(Nc1cc(-c2ccccc2)nn1C1NC(=O)C2CCCC2N1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30N6O2/c37-28-23-17-10-18-24(23)31-29(34-28)36-26(19-25(35-36)20-11-4-1-5-12-20)32-30(38)33-27(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,19,23-24,27,29,31H,10,17-18H2,(H,34,37)(H2,32,33,38)
InChIKeyUUWQBTVTYLXWEF-UHFFFAOYSA-N
XLogP4.81
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea (CID 74924990) is 1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea is O=C(Nc1cc(-c2ccccc2)nn1C1NC(=O)C2CCCC2N1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea?
The InChIKey is UUWQBTVTYLXWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c37-28-23-17-10-18-24(23)31-29(34-28)36-26(19-25(35-36)20-11-4-1-5-12-20)32-30(38)33-27(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,19,23-24,27,29,31H,10,17-18H2,(H,34,37)(H2,32,33,38).
What are the key properties of 1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea?
1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea has a molecular weight of 506.61 g/mol, XLogP of 4.81, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74924990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).