2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine

C20H18FN5 — CID 170214086

IUPAC2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine
SMILESCCc1nc(-c2cc(C3=NCC=C3)n(Cc3ccccc3)n2)ncc1F
InChIInChI=1S/C20H18FN5/c1-2-16-15(21)12-23-20(24-16)18-11-19(17-9-6-10-22-17)26(25-18)13-14-7-4-3-5-8-14/h3-9,11-12H,2,10,13H2,1H3
InChIKeyMLZKYUOVKGYWOG-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.45
Rot. Bonds5

About 2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine

2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine (PubChem CID 170214086) has the molecular formula C20H18FN5 and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine
PubChem CID170214086
Molecular FormulaC20H18FN5
Molecular Weight347.40 g/mol
Exact Mass347.15
IUPAC Name2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine
SMILESCCc1nc(-c2cc(C3=NCC=C3)n(Cc3ccccc3)n2)ncc1F
InChIInChI=1S/C20H18FN5/c1-2-16-15(21)12-23-20(24-16)18-11-19(17-9-6-10-22-17)26(25-18)13-14-7-4-3-5-8-14/h3-9,11-12H,2,10,13H2,1H3
InChIKeyMLZKYUOVKGYWOG-UHFFFAOYSA-N
XLogP3.45
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine?
The IUPAC name of 2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine (CID 170214086) is 2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine.
What is the SMILES notation for 2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine?
The canonical SMILES for 2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine is CCc1nc(-c2cc(C3=NCC=C3)n(Cc3ccccc3)n2)ncc1F.
What is the InChIKey of 2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine?
The InChIKey is MLZKYUOVKGYWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5/c1-2-16-15(21)12-23-20(24-16)18-11-19(17-9-6-10-22-17)26(25-18)13-14-7-4-3-5-8-14/h3-9,11-12H,2,10,13H2,1H3.
What are the key properties of 2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine?
2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine has a molecular weight of 347.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine is sourced from PubChem (CID 170214086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).