1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide

C25H18ClN3O3 — CID 75398660

IUPAC1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C25H18ClN3O3/c1-15-22(24(26)29(28-15)14-16-7-3-2-4-8-16)25(31)27-17-11-12-21-19(13-17)23(30)18-9-5-6-10-20(18)32-21/h2-13H,14H2,1H3,(H,27,31)
InChIKeyHWEXYEOGCOREHX-UHFFFAOYSA-N
MW443.89 g/mol
LogP5.41
Rot. Bonds4

About 1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide

1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide (PubChem CID 75398660) has the molecular formula C25H18ClN3O3 and a molecular weight of 443.89 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide
PubChem CID75398660
Molecular FormulaC25H18ClN3O3
Molecular Weight443.89 g/mol
Exact Mass443.10
IUPAC Name1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C25H18ClN3O3/c1-15-22(24(26)29(28-15)14-16-7-3-2-4-8-16)25(31)27-17-11-12-21-19(13-17)23(30)18-9-5-6-10-20(18)32-21/h2-13H,14H2,1H3,(H,27,31)
InChIKeyHWEXYEOGCOREHX-UHFFFAOYSA-N
XLogP5.41
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.89
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide (CID 75398660) is 1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc2oc3ccccc3c(=O)c2c1.
What is the InChIKey of 1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide?
The InChIKey is HWEXYEOGCOREHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O3/c1-15-22(24(26)29(28-15)14-16-7-3-2-4-8-16)25(31)27-17-11-12-21-19(13-17)23(30)18-9-5-6-10-20(18)32-21/h2-13H,14H2,1H3,(H,27,31).
What are the key properties of 1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide?
1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide has a molecular weight of 443.89 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-methyl-N-(9-oxoxanthen-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 75398660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).