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

C19H23ClN6O2 — CID 74925015

IUPAC1-(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
SMILESCc1cc(NC(=O)Nc2cccc(Cl)c2)n(C2NC(=O)C3CCCCC3N2)n1
InChIInChI=1S/C19H23ClN6O2/c1-11-9-16(23-19(28)21-13-6-4-5-12(20)10-13)26(25-11)18-22-15-8-3-2-7-14(15)17(27)24-18/h4-6,9-10,14-15,18,22H,2-3,7-8H2,1H3,(H,24,27)(H2,21,23,28)
InChIKeyKDBBOOIGRJDRRU-UHFFFAOYSA-N
MW402.89 g/mol
LogP3.22
Rot. Bonds3

About 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

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 (PubChem CID 74925015) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID74925015
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC Name1-(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
SMILESCc1cc(NC(=O)Nc2cccc(Cl)c2)n(C2NC(=O)C3CCCCC3N2)n1
InChIInChI=1S/C19H23ClN6O2/c1-11-9-16(23-19(28)21-13-6-4-5-12(20)10-13)26(25-11)18-22-15-8-3-2-7-14(15)17(27)24-18/h4-6,9-10,14-15,18,22H,2-3,7-8H2,1H3,(H,24,27)(H2,21,23,28)
InChIKeyKDBBOOIGRJDRRU-UHFFFAOYSA-N
XLogP3.22
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-(3-chlorophenyl)-3-(2,5-dimethylpyrazol-3-yl)urea
CID 47363703
1-(3,4-dichlorophenyl)-3-[2-(4-ethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]urea
CID 74924627
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-[(4-fluorophenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea
CID 74924992
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
2,5-dichloro-N-[5-methyl-2-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-3-yl]benzamide
CID 74512880
1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)-3-phenylpyrazol-5-yl]urea
CID 74924997
N-[3-cyclopropyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-2-phenoxyacetamide
CID 74801940
N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazol-3-yl]cyclopentanecarboxamide
CID 74526023
N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclopentanecarboxamide
CID 74415562

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(NC(=O)Nc2cccc(Cl)c2)n(C2NC(=O)C3CCCCC3N2)n1.
What is the InChIKey of 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?
The InChIKey is KDBBOOIGRJDRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2/c1-11-9-16(23-19(28)21-13-6-4-5-12(20)10-13)26(25-11)18-22-15-8-3-2-7-14(15)17(27)24-18/h4-6,9-10,14-15,18,22H,2-3,7-8H2,1H3,(H,24,27)(H2,21,23,28).
What are the key properties of 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?
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 has a molecular weight of 402.89 g/mol, XLogP of 3.22, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74925015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).