1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea

C27H22ClN5O2 — CID 130192964

IUPAC1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea
SMILESCc1[nH]n2c(=O)cc(-c3ccc(NC(=O)NCc4ccccc4)cc3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClN5O2/c1-17-25(20-7-11-21(28)12-8-20)26-31-23(15-24(34)33(26)32-17)19-9-13-22(14-10-19)30-27(35)29-16-18-5-3-2-4-6-18/h2-15,32H,16H2,1H3,(H2,29,30,35)
InChIKeyWGLYRDOSJRJZPN-UHFFFAOYSA-N
MW483.96 g/mol
LogP5.64
Rot. Bonds5

About 1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea

1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea (PubChem CID 130192964) has the molecular formula C27H22ClN5O2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea
PubChem CID130192964
Molecular FormulaC27H22ClN5O2
Molecular Weight483.96 g/mol
Exact Mass483.15
IUPAC Name1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea
SMILESCc1[nH]n2c(=O)cc(-c3ccc(NC(=O)NCc4ccccc4)cc3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClN5O2/c1-17-25(20-7-11-21(28)12-8-20)26-31-23(15-24(34)33(26)32-17)19-9-13-22(14-10-19)30-27(35)29-16-18-5-3-2-4-6-18/h2-15,32H,16H2,1H3,(H2,29,30,35)
InChIKeyWGLYRDOSJRJZPN-UHFFFAOYSA-N
XLogP5.64
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea (CID 130192964) is 1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea is Cc1[nH]n2c(=O)cc(-c3ccc(NC(=O)NCc4ccccc4)cc3)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea?
The InChIKey is WGLYRDOSJRJZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O2/c1-17-25(20-7-11-21(28)12-8-20)26-31-23(15-24(34)33(26)32-17)19-9-13-22(14-10-19)30-27(35)29-16-18-5-3-2-4-6-18/h2-15,32H,16H2,1H3,(H2,29,30,35).
What are the key properties of 1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea?
1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea has a molecular weight of 483.96 g/mol, XLogP of 5.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea is sourced from PubChem (CID 130192964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).