8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C19H23ClFN5O — CID 42618197

IUPAC8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCCC(CC)Nc1nc(C)nc2c(-c3cc(F)c(OC)cc3Cl)c(C)nn12
InChIInChI=1S/C19H23ClFN5O/c1-6-12(7-2)24-19-23-11(4)22-18-17(10(3)25-26(18)19)13-8-15(21)16(27-5)9-14(13)20/h8-9,12H,6-7H2,1-5H3,(H,22,23,24)
InChIKeyMHRACNFYWWSGFM-UHFFFAOYSA-N
MW391.88 g/mol
LogP4.81
Rot. Bonds6

About 8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 42618197) has the molecular formula C19H23ClFN5O and a molecular weight of 391.88 g/mol. Its IUPAC name is 8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID42618197
Molecular FormulaC19H23ClFN5O
Molecular Weight391.88 g/mol
Exact Mass391.16
IUPAC Name8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCCC(CC)Nc1nc(C)nc2c(-c3cc(F)c(OC)cc3Cl)c(C)nn12
InChIInChI=1S/C19H23ClFN5O/c1-6-12(7-2)24-19-23-11(4)22-18-17(10(3)25-26(18)19)13-8-15(21)16(27-5)9-14(13)20/h8-9,12H,6-7H2,1-5H3,(H,22,23,24)
InChIKeyMHRACNFYWWSGFM-UHFFFAOYSA-N
XLogP4.81
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 42618197) is 8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CCC(CC)Nc1nc(C)nc2c(-c3cc(F)c(OC)cc3Cl)c(C)nn12.
What is the InChIKey of 8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is MHRACNFYWWSGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5O/c1-6-12(7-2)24-19-23-11(4)22-18-17(10(3)25-26(18)19)13-8-15(21)16(27-5)9-14(13)20/h8-9,12H,6-7H2,1-5H3,(H,22,23,24).
What are the key properties of 8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 391.88 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-5-fluoro-4-methoxyphenyl)-2,7-dimethyl-N-pentan-3-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 42618197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).