(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C26H23ClN8O — CID 651552

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C26H23ClN8O/c1-18-22(23(27)34(31-18)19-8-4-2-5-9-19)26(36)33-14-12-32(13-15-33)24-21-16-30-35(25(21)29-17-28-24)20-10-6-3-7-11-20/h2-11,16-17H,12-15H2,1H3
InChIKeyLPEVUOCRHJVJLQ-UHFFFAOYSA-N
MW498.98 g/mol
LogP3.93
Rot. Bonds4

About (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 651552) has the molecular formula C26H23ClN8O and a molecular weight of 498.98 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID651552
Molecular FormulaC26H23ClN8O
Molecular Weight498.98 g/mol
Exact Mass498.17
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C26H23ClN8O/c1-18-22(23(27)34(31-18)19-8-4-2-5-9-19)26(36)33-14-12-32(13-15-33)24-21-16-30-35(25(21)29-17-28-24)20-10-6-3-7-11-20/h2-11,16-17H,12-15H2,1H3
InChIKeyLPEVUOCRHJVJLQ-UHFFFAOYSA-N
XLogP3.93
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.98
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 651552) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is LPEVUOCRHJVJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN8O/c1-18-22(23(27)34(31-18)19-8-4-2-5-9-19)26(36)33-14-12-32(13-15-33)24-21-16-30-35(25(21)29-17-28-24)20-10-6-3-7-11-20/h2-11,16-17H,12-15H2,1H3.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 498.98 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 651552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).