8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C23H16ClN7O3 — CID 18375226

IUPAC8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccc(-n4cccn4)cc3)nc2n1Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C23H16ClN7O3/c24-17-4-2-16(20(12-17)31(33)34)14-29-21(32)9-3-15-13-25-23(28-22(15)29)27-18-5-7-19(8-6-18)30-11-1-10-26-30/h1-13H,14H2,(H,25,27,28)
InChIKeyGATIUBZLXKYHLK-UHFFFAOYSA-N
MW473.88 g/mol
LogP4.33
Rot. Bonds6

About 8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 18375226) has the molecular formula C23H16ClN7O3 and a molecular weight of 473.88 g/mol. Its IUPAC name is 8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID18375226
Molecular FormulaC23H16ClN7O3
Molecular Weight473.88 g/mol
Exact Mass473.10
IUPAC Name8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccc(-n4cccn4)cc3)nc2n1Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C23H16ClN7O3/c24-17-4-2-16(20(12-17)31(33)34)14-29-21(32)9-3-15-13-25-23(28-22(15)29)27-18-5-7-19(8-6-18)30-11-1-10-26-30/h1-13H,14H2,(H,25,27,28)
InChIKeyGATIUBZLXKYHLK-UHFFFAOYSA-N
XLogP4.33
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.88
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 18375226) is 8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is O=c1ccc2cnc(Nc3ccc(-n4cccn4)cc3)nc2n1Cc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GATIUBZLXKYHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN7O3/c24-17-4-2-16(20(12-17)31(33)34)14-29-21(32)9-3-15-13-25-23(28-22(15)29)27-18-5-7-19(8-6-18)30-11-1-10-26-30/h1-13H,14H2,(H,25,27,28).
What are the key properties of 8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 473.88 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chloro-2-nitrophenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 18375226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).