4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine

C17H13ClFN5 — CID 134536021

IUPAC4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine
SMILESCc1cn(Cc2cnn(-c3ccccc3F)c2)c2ncnc(Cl)c12
InChIInChI=1S/C17H13ClFN5/c1-11-7-23(17-15(11)16(18)20-10-21-17)8-12-6-22-24(9-12)14-5-3-2-4-13(14)19/h2-7,9-10H,8H2,1H3
InChIKeyOXJBTXSSDGZKNM-UHFFFAOYSA-N
MW341.78 g/mol
LogP3.77
Rot. Bonds3

About 4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine

4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine (PubChem CID 134536021) has the molecular formula C17H13ClFN5 and a molecular weight of 341.78 g/mol. Its IUPAC name is 4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine
PubChem CID134536021
Molecular FormulaC17H13ClFN5
Molecular Weight341.78 g/mol
Exact Mass341.08
IUPAC Name4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine
SMILESCc1cn(Cc2cnn(-c3ccccc3F)c2)c2ncnc(Cl)c12
InChIInChI=1S/C17H13ClFN5/c1-11-7-23(17-15(11)16(18)20-10-21-17)8-12-6-22-24(9-12)14-5-3-2-4-13(14)19/h2-7,9-10H,8H2,1H3
InChIKeyOXJBTXSSDGZKNM-UHFFFAOYSA-N
XLogP3.77
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine (CID 134536021) is 4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine is Cc1cn(Cc2cnn(-c3ccccc3F)c2)c2ncnc(Cl)c12.
What is the InChIKey of 4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine?
The InChIKey is OXJBTXSSDGZKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5/c1-11-7-23(17-15(11)16(18)20-10-21-17)8-12-6-22-24(9-12)14-5-3-2-4-13(14)19/h2-7,9-10H,8H2,1H3.
What are the key properties of 4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine?
4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine has a molecular weight of 341.78 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-methylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 134536021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).