5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H22ClN7O — CID 162357228

IUPAC5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCc1cc(=O)n2[nH]c(NCc3cc(-c4ccn(C)n4)ccc3Cl)nc2n1
InChIInChI=1S/C20H22ClN7O/c1-3-4-5-15-11-18(29)28-20(23-15)24-19(26-28)22-12-14-10-13(6-7-16(14)21)17-8-9-27(2)25-17/h6-11H,3-5,12H2,1-2H3,(H2,22,23,24,26)
InChIKeyPXFLLACINLFEJU-UHFFFAOYSA-N
MW411.90 g/mol
LogP3.43
Rot. Bonds7

About 5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 162357228) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is 5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID162357228
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCc1cc(=O)n2[nH]c(NCc3cc(-c4ccn(C)n4)ccc3Cl)nc2n1
InChIInChI=1S/C20H22ClN7O/c1-3-4-5-15-11-18(29)28-20(23-15)24-19(26-28)22-12-14-10-13(6-7-16(14)21)17-8-9-27(2)25-17/h6-11H,3-5,12H2,1-2H3,(H2,22,23,24,26)
InChIKeyPXFLLACINLFEJU-UHFFFAOYSA-N
XLogP3.43
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-chloro-5-(1-methylimidazol-4-yl)phenyl]methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 162357209
2-[[2-methoxy-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 162357257
2-[(5-chloro-2-piperidin-1-yl-4-pyridinyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 162357259
2-[(4-phenylphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 162357305
5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53207972
2-[(2-ethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 3486325
2-[(3-chlorophenyl)methylamino]-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23610648
N-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 23607412
ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
CID 23610612
5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208119
5-ethyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23610740
5-[(3-chloro-4-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208039

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 162357228) is 5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCc1cc(=O)n2[nH]c(NCc3cc(-c4ccn(C)n4)ccc3Cl)nc2n1.
What is the InChIKey of 5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PXFLLACINLFEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O/c1-3-4-5-15-11-18(29)28-20(23-15)24-19(26-28)22-12-14-10-13(6-7-16(14)21)17-8-9-27(2)25-17/h6-11H,3-5,12H2,1-2H3,(H2,22,23,24,26).
What are the key properties of 5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 411.90 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 162357228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).