N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide

C27H28N4O5 — CID 2212657

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnn(-c3ccc(C)c(C)c3)c2NC(=O)c2ccco2)cc1OC
InChIInChI=1S/C27H28N4O5/c1-17-7-9-20(14-18(17)2)31-25(30-27(33)23-6-5-13-36-23)21(16-29-31)26(32)28-12-11-19-8-10-22(34-3)24(15-19)35-4/h5-10,13-16H,11-12H2,1-4H3,(H,28,32)(H,30,33)
InChIKeyQELCETVKSKCPRA-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.32
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide (PubChem CID 2212657) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide
PubChem CID2212657
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnn(-c3ccc(C)c(C)c3)c2NC(=O)c2ccco2)cc1OC
InChIInChI=1S/C27H28N4O5/c1-17-7-9-20(14-18(17)2)31-25(30-27(33)23-6-5-13-36-23)21(16-29-31)26(32)28-12-11-19-8-10-22(34-3)24(15-19)35-4/h5-10,13-16H,11-12H2,1-4H3,(H,28,32)(H,30,33)
InChIKeyQELCETVKSKCPRA-UHFFFAOYSA-N
XLogP4.32
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide (CID 2212657) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide is COc1ccc(CCNC(=O)c2cnn(-c3ccc(C)c(C)c3)c2NC(=O)c2ccco2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide?
The InChIKey is QELCETVKSKCPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-17-7-9-20(14-18(17)2)31-25(30-27(33)23-6-5-13-36-23)21(16-29-31)26(32)28-12-11-19-8-10-22(34-3)24(15-19)35-4/h5-10,13-16H,11-12H2,1-4H3,(H,28,32)(H,30,33).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4-dimethylphenyl)-5-(furan-2-carbonylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 2212657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).