5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol

C20H18N8O — CID 135857265

IUPAC5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol
SMILESCn1nc(-c2ccc(-n3ccnn3)cc2)c(O)c1-c1nc2ccc(CN)cc2[nH]1
InChIInChI=1S/C20H18N8O/c1-27-18(20-23-15-7-2-12(11-21)10-16(15)24-20)19(29)17(25-27)13-3-5-14(6-4-13)28-9-8-22-26-28/h2-10,29H,11,21H2,1H3,(H,23,24)
InChIKeyUJBWYCNFHREJIY-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.38
Rot. Bonds4

About 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol

5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol (PubChem CID 135857265) has the molecular formula C20H18N8O and a molecular weight of 386.42 g/mol. Its IUPAC name is 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol.

Molecular Properties

Compound Name5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol
PubChem CID135857265
Molecular FormulaC20H18N8O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol
SMILESCn1nc(-c2ccc(-n3ccnn3)cc2)c(O)c1-c1nc2ccc(CN)cc2[nH]1
InChIInChI=1S/C20H18N8O/c1-27-18(20-23-15-7-2-12(11-21)10-16(15)24-20)19(29)17(25-27)13-3-5-14(6-4-13)28-9-8-22-26-28/h2-10,29H,11,21H2,1H3,(H,23,24)
InChIKeyUJBWYCNFHREJIY-UHFFFAOYSA-N
XLogP2.38
TPSA123.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol?
The IUPAC name of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol (CID 135857265) is 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol.
What is the SMILES notation for 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol?
The canonical SMILES for 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol is Cn1nc(-c2ccc(-n3ccnn3)cc2)c(O)c1-c1nc2ccc(CN)cc2[nH]1.
What is the InChIKey of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol?
The InChIKey is UJBWYCNFHREJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O/c1-27-18(20-23-15-7-2-12(11-21)10-16(15)24-20)19(29)17(25-27)13-3-5-14(6-4-13)28-9-8-22-26-28/h2-10,29H,11,21H2,1H3,(H,23,24).
What are the key properties of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol?
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol has a molecular weight of 386.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol is sourced from PubChem (CID 135857265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).