N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H18N6O — CID 44530643

IUPACN-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1)c1cnn2cccnc12
InChIInChI=1S/C26H18N6O/c33-26(21-16-28-32-14-4-13-27-25(21)32)29-20-11-9-17(10-12-20)18-5-3-6-19(15-18)24-30-22-7-1-2-8-23(22)31-24/h1-16H,(H,29,33)(H,30,31)
InChIKeyNMEUJSDHQWIMBL-UHFFFAOYSA-N
MW430.47 g/mol
LogP5.19
Rot. Bonds4

About N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 44530643) has the molecular formula C26H18N6O and a molecular weight of 430.47 g/mol. Its IUPAC name is N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID44530643
Molecular FormulaC26H18N6O
Molecular Weight430.47 g/mol
Exact Mass430.15
IUPAC NameN-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1)c1cnn2cccnc12
InChIInChI=1S/C26H18N6O/c33-26(21-16-28-32-14-4-13-27-25(21)32)29-20-11-9-17(10-12-20)18-5-3-6-19(15-18)24-30-22-7-1-2-8-23(22)31-24/h1-16H,(H,29,33)(H,30,31)
InChIKeyNMEUJSDHQWIMBL-UHFFFAOYSA-N
XLogP5.19
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 44530643) is N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1)c1cnn2cccnc12.
What is the InChIKey of N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NMEUJSDHQWIMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6O/c33-26(21-16-28-32-14-4-13-27-25(21)32)29-20-11-9-17(10-12-20)18-5-3-6-19(15-18)24-30-22-7-1-2-8-23(22)31-24/h1-16H,(H,29,33)(H,30,31).
What are the key properties of N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 44530643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).