5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

C19H16ClN7O2 — CID 27891017

IUPAC5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c1C#N
InChIInChI=1S/C19H16ClN7O2/c1-11-13(9-21)14(27(23-11)12-7-5-4-6-8-12)10-26-15-16(22-18(26)20)24(2)19(29)25(3)17(15)28/h4-8H,10H2,1-3H3
InChIKeyUCLUOEUAQGFHBN-UHFFFAOYSA-N
MW409.84 g/mol
LogP1.50
Rot. Bonds3

About 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 27891017) has the molecular formula C19H16ClN7O2 and a molecular weight of 409.84 g/mol. Its IUPAC name is 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
PubChem CID27891017
Molecular FormulaC19H16ClN7O2
Molecular Weight409.84 g/mol
Exact Mass409.11
IUPAC Name5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c1C#N
InChIInChI=1S/C19H16ClN7O2/c1-11-13(9-21)14(27(23-11)12-7-5-4-6-8-12)10-26-15-16(22-18(26)20)24(2)19(29)25(3)17(15)28/h4-8H,10H2,1-3H3
InChIKeyUCLUOEUAQGFHBN-UHFFFAOYSA-N
XLogP1.50
TPSA103.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (CID 27891017) is 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c1C#N.
What is the InChIKey of 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is UCLUOEUAQGFHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O2/c1-11-13(9-21)14(27(23-11)12-7-5-4-6-8-12)10-26-15-16(22-18(26)20)24(2)19(29)25(3)17(15)28/h4-8H,10H2,1-3H3.
What are the key properties of 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile has a molecular weight of 409.84 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 27891017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).