(3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

C22H21N7O — CID 67034594

IUPAC(3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1N[C@H]2CCCC[C@H]2N1c1ccn2ncc(-c3ccc(-c4ncc[nH]4)cc3)c2n1
InChIInChI=1S/C22H21N7O/c30-22-26-17-3-1-2-4-18(17)29(22)19-9-12-28-21(27-19)16(13-25-28)14-5-7-15(8-6-14)20-23-10-11-24-20/h5-13,17-18H,1-4H2,(H,23,24)(H,26,30)/t17-,18+/m0/s1
InChIKeyUEUXCIYTZGXEMG-ZWKOTPCHSA-N
MW399.46 g/mol
LogP3.63
Rot. Bonds3

About (3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

(3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (PubChem CID 67034594) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is (3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name(3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
PubChem CID67034594
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name(3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1N[C@H]2CCCC[C@H]2N1c1ccn2ncc(-c3ccc(-c4ncc[nH]4)cc3)c2n1
InChIInChI=1S/C22H21N7O/c30-22-26-17-3-1-2-4-18(17)29(22)19-9-12-28-21(27-19)16(13-25-28)14-5-7-15(8-6-14)20-23-10-11-24-20/h5-13,17-18H,1-4H2,(H,23,24)(H,26,30)/t17-,18+/m0/s1
InChIKeyUEUXCIYTZGXEMG-ZWKOTPCHSA-N
XLogP3.63
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The IUPAC name of (3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (CID 67034594) is (3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.
What is the SMILES notation for (3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The canonical SMILES for (3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is O=C1N[C@H]2CCCC[C@H]2N1c1ccn2ncc(-c3ccc(-c4ncc[nH]4)cc3)c2n1.
What is the InChIKey of (3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The InChIKey is UEUXCIYTZGXEMG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H21N7O/c30-22-26-17-3-1-2-4-18(17)29(22)19-9-12-28-21(27-19)16(13-25-28)14-5-7-15(8-6-14)20-23-10-11-24-20/h5-13,17-18H,1-4H2,(H,23,24)(H,26,30)/t17-,18+/m0/s1.
What are the key properties of (3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
(3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one has a molecular weight of 399.46 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 67034594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).