1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one

C18H12ClN5O3 — CID 40508023

IUPAC1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(Cl)cc3)c2ncn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12ClN5O3/c19-13-4-6-14(7-5-13)23-17-16(9-21-23)18(25)22(11-20-17)10-12-2-1-3-15(8-12)24(26)27/h1-9,11H,10H2
InChIKeyGWRMZVPCHJKWSN-UHFFFAOYSA-N
MW381.78 g/mol
LogP3.19
Rot. Bonds4

About 1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 40508023) has the molecular formula C18H12ClN5O3 and a molecular weight of 381.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID40508023
Molecular FormulaC18H12ClN5O3
Molecular Weight381.78 g/mol
Exact Mass381.06
IUPAC Name1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(Cl)cc3)c2ncn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12ClN5O3/c19-13-4-6-14(7-5-13)23-17-16(9-21-23)18(25)22(11-20-17)10-12-2-1-3-15(8-12)24(26)27/h1-9,11H,10H2
InChIKeyGWRMZVPCHJKWSN-UHFFFAOYSA-N
XLogP3.19
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 6623238
1-(2-methylphenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243663
1-(3-chlorophenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243768
1-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 20888514
5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one
CID 114583616
4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391597
10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 1423592
2-ethyl-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 42391545
1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 86261713
5-[(2,6-dichlorophenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 7679714
3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7159581
N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
CID 42391549

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 40508023) is 1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccc(Cl)cc3)c2ncn1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GWRMZVPCHJKWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O3/c19-13-4-6-14(7-5-13)23-17-16(9-21-23)18(25)22(11-20-17)10-12-2-1-3-15(8-12)24(26)27/h1-9,11H,10H2.
What are the key properties of 1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 381.78 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 40508023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).