3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide

C24H27N5O4 — CID 91639151

IUPAC3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide
SMILESCOCCn1c([C@H](C)NC(=O)c2cc(-c3ccc(OC)c(OC)c3)n[nH]2)nc2ccccc21
InChIInChI=1S/C24H27N5O4/c1-15(23-26-17-7-5-6-8-20(17)29(23)11-12-31-2)25-24(30)19-14-18(27-28-19)16-9-10-21(32-3)22(13-16)33-4/h5-10,13-15H,11-12H2,1-4H3,(H,25,30)(H,27,28)/t15-/m0/s1
InChIKeyCJOKAPFYUPGQDK-HNNXBMFYSA-N
MW449.51 g/mol
LogP3.58
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide

3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 91639151) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide
PubChem CID91639151
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide
SMILESCOCCn1c([C@H](C)NC(=O)c2cc(-c3ccc(OC)c(OC)c3)n[nH]2)nc2ccccc21
InChIInChI=1S/C24H27N5O4/c1-15(23-26-17-7-5-6-8-20(17)29(23)11-12-31-2)25-24(30)19-14-18(27-28-19)16-9-10-21(32-3)22(13-16)33-4/h5-10,13-15H,11-12H2,1-4H3,(H,25,30)(H,27,28)/t15-/m0/s1
InChIKeyCJOKAPFYUPGQDK-HNNXBMFYSA-N
XLogP3.58
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide (CID 91639151) is 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide is COCCn1c([C@H](C)NC(=O)c2cc(-c3ccc(OC)c(OC)c3)n[nH]2)nc2ccccc21.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is CJOKAPFYUPGQDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-15(23-26-17-7-5-6-8-20(17)29(23)11-12-31-2)25-24(30)19-14-18(27-28-19)16-9-10-21(32-3)22(13-16)33-4/h5-10,13-15H,11-12H2,1-4H3,(H,25,30)(H,27,28)/t15-/m0/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide?
3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91639151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).