4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C46H38Cl2N12O4 — CID 157083198

IUPAC4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESO=c1[nH]ccc(NCC(O)c2cccc(Cl)c2)c1-c1nc2ccc(-n3cccn3)cc2[nH]1.O=c1[nH]ccc(NCC(O)c2cccc(Cl)c2)c1-c1nc2ccc(-n3cccn3)cc2[nH]1
InChIInChI=1S/2C23H19ClN6O2/c2*24-15-4-1-3-14(11-15)20(31)13-26-18-7-9-25-23(32)21(18)22-28-17-6-5-16(12-19(17)29-22)30-10-2-8-27-30/h2*1-12,20,31H,13H2,(H,28,29)(H2,25,26,32)
InChIKeyADUDQPPEBKPXIQ-UHFFFAOYSA-N
MW893.80 g/mol
LogP7.81
Rot. Bonds12

About 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 157083198) has the molecular formula C46H38Cl2N12O4 and a molecular weight of 893.80 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID157083198
Molecular FormulaC46H38Cl2N12O4
Molecular Weight893.80 g/mol
Exact Mass892.25
IUPAC Name4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESO=c1[nH]ccc(NCC(O)c2cccc(Cl)c2)c1-c1nc2ccc(-n3cccn3)cc2[nH]1.O=c1[nH]ccc(NCC(O)c2cccc(Cl)c2)c1-c1nc2ccc(-n3cccn3)cc2[nH]1
InChIInChI=1S/2C23H19ClN6O2/c2*24-15-4-1-3-14(11-15)20(31)13-26-18-7-9-25-23(32)21(18)22-28-17-6-5-16(12-19(17)29-22)30-10-2-8-27-30/h2*1-12,20,31H,13H2,(H,28,29)(H2,25,26,32)
InChIKeyADUDQPPEBKPXIQ-UHFFFAOYSA-N
XLogP7.81
TPSA223.24 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500893.80
LogP ≤ 57.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 157083198) is 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is O=c1[nH]ccc(NCC(O)c2cccc(Cl)c2)c1-c1nc2ccc(-n3cccn3)cc2[nH]1.O=c1[nH]ccc(NCC(O)c2cccc(Cl)c2)c1-c1nc2ccc(-n3cccn3)cc2[nH]1.
What is the InChIKey of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is ADUDQPPEBKPXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H19ClN6O2/c2*24-15-4-1-3-14(11-15)20(31)13-26-18-7-9-25-23(32)21(18)22-28-17-6-5-16(12-19(17)29-22)30-10-2-8-27-30/h2*1-12,20,31H,13H2,(H,28,29)(H2,25,26,32).
What are the key properties of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 893.80 g/mol, XLogP of 7.81, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 157083198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).