1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea

C21H27ClN6O2 — CID 74924949

IUPAC1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2)n(C2NC(=O)C3CCCC3N2)n1
InChIInChI=1S/C21H27ClN6O2/c1-21(2,3)16-11-17(25-20(30)23-13-7-4-6-12(22)10-13)28(27-16)19-24-15-9-5-8-14(15)18(29)26-19/h4,6-7,10-11,14-15,19,24H,5,8-9H2,1-3H3,(H,26,29)(H2,23,25,30)
InChIKeyHTFVAUISNBQTOP-UHFFFAOYSA-N
MW430.94 g/mol
LogP3.82
Rot. Bonds3

About 1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea

1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea (PubChem CID 74924949) has the molecular formula C21H27ClN6O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea
PubChem CID74924949
Molecular FormulaC21H27ClN6O2
Molecular Weight430.94 g/mol
Exact Mass430.19
IUPAC Name1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2)n(C2NC(=O)C3CCCC3N2)n1
InChIInChI=1S/C21H27ClN6O2/c1-21(2,3)16-11-17(25-20(30)23-13-7-4-6-12(22)10-13)28(27-16)19-24-15-9-5-8-14(15)18(29)26-19/h4,6-7,10-11,14-15,19,24H,5,8-9H2,1-3H3,(H,26,29)(H2,23,25,30)
InChIKeyHTFVAUISNBQTOP-UHFFFAOYSA-N
XLogP3.82
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea with MolForge

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Related Compounds

1-(3-chlorophenyl)-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea
CID 74925015
1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-phenylurea
CID 74924579
1-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
CID 74924752
1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-methoxyphenyl)urea
CID 74924870
1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
CID 74924556
1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
CID 74924849
1-benzhydryl-3-[5-methyl-2-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)pyrazol-3-yl]urea
CID 74925022
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
1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea
CID 74924575
1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-[(4-chlorophenyl)methyl]urea
CID 74924558
1-benzyl-3-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]urea
CID 74924750
N-[3-cyclopropyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 74801949

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea (CID 74924949) is 1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2)n(C2NC(=O)C3CCCC3N2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea?
The InChIKey is HTFVAUISNBQTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O2/c1-21(2,3)16-11-17(25-20(30)23-13-7-4-6-12(22)10-13)28(27-16)19-24-15-9-5-8-14(15)18(29)26-19/h4,6-7,10-11,14-15,19,24H,5,8-9H2,1-3H3,(H,26,29)(H2,23,25,30).
What are the key properties of 1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea?
1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea has a molecular weight of 430.94 g/mol, XLogP of 3.82, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 74924949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).