5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C18H16ClF2N5O — CID 122190023

IUPAC5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCCc1cc(=O)n2[nH]c(NCc3c(F)cc(Cl)cc3F)c(C#N)c2n1
InChIInChI=1S/C18H16ClF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,23,25H,2-4,9H2,1H3
InChIKeyPRMWTBFJHXFPHI-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.78
Rot. Bonds6

About 5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 122190023) has the molecular formula C18H16ClF2N5O and a molecular weight of 391.81 g/mol. Its IUPAC name is 5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID122190023
Molecular FormulaC18H16ClF2N5O
Molecular Weight391.81 g/mol
Exact Mass391.10
IUPAC Name5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCCc1cc(=O)n2[nH]c(NCc3c(F)cc(Cl)cc3F)c(C#N)c2n1
InChIInChI=1S/C18H16ClF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,23,25H,2-4,9H2,1H3
InChIKeyPRMWTBFJHXFPHI-UHFFFAOYSA-N
XLogP3.78
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 122190023) is 5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCCCc1cc(=O)n2[nH]c(NCc3c(F)cc(Cl)cc3F)c(C#N)c2n1.
What is the InChIKey of 5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is PRMWTBFJHXFPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,23,25H,2-4,9H2,1H3.
What are the key properties of 5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 391.81 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 122190023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).