5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine

C21H20FN5 — CID 154654451

IUPAC5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine
SMILESC=C(Nc1cn[nH]c1-c1nc2c(-c3cccc(F)c3)cccc2[nH]1)C(C)C
InChIInChI=1S/C21H20FN5/c1-12(2)13(3)24-18-11-23-27-20(18)21-25-17-9-5-8-16(19(17)26-21)14-6-4-7-15(22)10-14/h4-12,24H,3H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyFBBWXRFAPSYWCS-UHFFFAOYSA-N
MW361.42 g/mol
LogP5.34
Rot. Bonds5

About 5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine

5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine (PubChem CID 154654451) has the molecular formula C21H20FN5 and a molecular weight of 361.42 g/mol. Its IUPAC name is 5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine.

Molecular Properties

Compound Name5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine
PubChem CID154654451
Molecular FormulaC21H20FN5
Molecular Weight361.42 g/mol
Exact Mass361.17
IUPAC Name5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine
SMILESC=C(Nc1cn[nH]c1-c1nc2c(-c3cccc(F)c3)cccc2[nH]1)C(C)C
InChIInChI=1S/C21H20FN5/c1-12(2)13(3)24-18-11-23-27-20(18)21-25-17-9-5-8-16(19(17)26-21)14-6-4-7-15(22)10-14/h4-12,24H,3H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyFBBWXRFAPSYWCS-UHFFFAOYSA-N
XLogP5.34
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.42
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine?
The IUPAC name of 5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine (CID 154654451) is 5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine.
What is the SMILES notation for 5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine?
The canonical SMILES for 5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine is C=C(Nc1cn[nH]c1-c1nc2c(-c3cccc(F)c3)cccc2[nH]1)C(C)C.
What is the InChIKey of 5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine?
The InChIKey is FBBWXRFAPSYWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5/c1-12(2)13(3)24-18-11-23-27-20(18)21-25-17-9-5-8-16(19(17)26-21)14-6-4-7-15(22)10-14/h4-12,24H,3H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of 5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine?
5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine has a molecular weight of 361.42 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-(3-methylbut-1-en-2-yl)-1H-pyrazol-4-amine is sourced from PubChem (CID 154654451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).