2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide

C22H16ClN7O — CID 27477336

IUPAC2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccccc2Cl)n(-c2ncnc3c2cnn3-c2ccccc2)n1
InChIInChI=1S/C22H16ClN7O/c1-14-11-19(27-22(31)16-9-5-6-10-18(16)23)30(28-14)21-17-12-26-29(20(17)24-13-25-21)15-7-3-2-4-8-15/h2-13H,1H3,(H,27,31)
InChIKeyVLLMCMJPLLZZRA-UHFFFAOYSA-N
MW429.87 g/mol
LogP4.22
Rot. Bonds4

About 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide

2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide (PubChem CID 27477336) has the molecular formula C22H16ClN7O and a molecular weight of 429.87 g/mol. Its IUPAC name is 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide
PubChem CID27477336
Molecular FormulaC22H16ClN7O
Molecular Weight429.87 g/mol
Exact Mass429.11
IUPAC Name2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccccc2Cl)n(-c2ncnc3c2cnn3-c2ccccc2)n1
InChIInChI=1S/C22H16ClN7O/c1-14-11-19(27-22(31)16-9-5-6-10-18(16)23)30(28-14)21-17-12-26-29(20(17)24-13-25-21)15-7-3-2-4-8-15/h2-13H,1H3,(H,27,31)
InChIKeyVLLMCMJPLLZZRA-UHFFFAOYSA-N
XLogP4.22
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide (CID 27477336) is 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccccc2Cl)n(-c2ncnc3c2cnn3-c2ccccc2)n1.
What is the InChIKey of 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide?
The InChIKey is VLLMCMJPLLZZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN7O/c1-14-11-19(27-22(31)16-9-5-6-10-18(16)23)30(28-14)21-17-12-26-29(20(17)24-13-25-21)15-7-3-2-4-8-15/h2-13H,1H3,(H,27,31).
What are the key properties of 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide?
2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide has a molecular weight of 429.87 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 27477336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).