3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine

C18H14F2N6 — CID 129169494

IUPAC3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine
SMILESFc1cccc(F)c1Cn1nc(C2=NC=CC=NN2)cc1C1=NCC=C1
InChIInChI=1S/C18H14F2N6/c19-13-4-1-5-14(20)12(13)11-26-17(15-6-2-7-21-15)10-16(25-26)18-22-8-3-9-23-24-18/h1-6,8-10H,7,11H2,(H,22,24)
InChIKeyRNRFNXXOQCQAQT-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.42
Rot. Bonds4

About 3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine

3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine (PubChem CID 129169494) has the molecular formula C18H14F2N6 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine.

Molecular Properties

Compound Name3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine
PubChem CID129169494
Molecular FormulaC18H14F2N6
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine
SMILESFc1cccc(F)c1Cn1nc(C2=NC=CC=NN2)cc1C1=NCC=C1
InChIInChI=1S/C18H14F2N6/c19-13-4-1-5-14(20)12(13)11-26-17(15-6-2-7-21-15)10-16(25-26)18-22-8-3-9-23-24-18/h1-6,8-10H,7,11H2,(H,22,24)
InChIKeyRNRFNXXOQCQAQT-UHFFFAOYSA-N
XLogP2.42
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine?
The IUPAC name of 3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine (CID 129169494) is 3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine.
What is the SMILES notation for 3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine?
The canonical SMILES for 3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine is Fc1cccc(F)c1Cn1nc(C2=NC=CC=NN2)cc1C1=NCC=C1.
What is the InChIKey of 3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine?
The InChIKey is RNRFNXXOQCQAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6/c19-13-4-1-5-14(20)12(13)11-26-17(15-6-2-7-21-15)10-16(25-26)18-22-8-3-9-23-24-18/h1-6,8-10H,7,11H2,(H,22,24).
What are the key properties of 3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine?
3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine has a molecular weight of 352.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,6-difluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-2H-1,2,4-triazepine is sourced from PubChem (CID 129169494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).