1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole

C22H19F2N5 — CID 166048324

IUPAC1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole
SMILESFc1ccc(F)c(-n2cc(Cc3ccc4nnn(C5CC5)c4c3)c(C3CC3)n2)c1
InChIInChI=1S/C22H19F2N5/c23-16-4-7-18(24)20(11-16)28-12-15(22(26-28)14-2-3-14)9-13-1-8-19-21(10-13)29(27-25-19)17-5-6-17/h1,4,7-8,10-12,14,17H,2-3,5-6,9H2
InChIKeyQSSPPONNEMJBGD-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.70
Rot. Bonds5

About 1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole

1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole (PubChem CID 166048324) has the molecular formula C22H19F2N5 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole.

Molecular Properties

Compound Name1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole
PubChem CID166048324
Molecular FormulaC22H19F2N5
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole
SMILESFc1ccc(F)c(-n2cc(Cc3ccc4nnn(C5CC5)c4c3)c(C3CC3)n2)c1
InChIInChI=1S/C22H19F2N5/c23-16-4-7-18(24)20(11-16)28-12-15(22(26-28)14-2-3-14)9-13-1-8-19-21(10-13)29(27-25-19)17-5-6-17/h1,4,7-8,10-12,14,17H,2-3,5-6,9H2
InChIKeyQSSPPONNEMJBGD-UHFFFAOYSA-N
XLogP4.70
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole?
The IUPAC name of 1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole (CID 166048324) is 1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole.
What is the SMILES notation for 1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole?
The canonical SMILES for 1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole is Fc1ccc(F)c(-n2cc(Cc3ccc4nnn(C5CC5)c4c3)c(C3CC3)n2)c1.
What is the InChIKey of 1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole?
The InChIKey is QSSPPONNEMJBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5/c23-16-4-7-18(24)20(11-16)28-12-15(22(26-28)14-2-3-14)9-13-1-8-19-21(10-13)29(27-25-19)17-5-6-17/h1,4,7-8,10-12,14,17H,2-3,5-6,9H2.
What are the key properties of 1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole?
1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole has a molecular weight of 391.43 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-[[3-cyclopropyl-1-(2,5-difluorophenyl)pyrazol-4-yl]methyl]benzotriazole is sourced from PubChem (CID 166048324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).