[4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate

C20H22N4O3 — CID 3670386

IUPAC[4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(NC(=O)c2ccccc2-n2cccc2)cn1
InChIInChI=1S/C20H22N4O3/c1-20(2,3)19(26)27-14-24-13-15(12-21-24)22-18(25)16-8-4-5-9-17(16)23-10-6-7-11-23/h4-13H,14H2,1-3H3,(H,22,25)
InChIKeyDZORSCQJMISJNE-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.47
Rot. Bonds5

About [4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate

[4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 3670386) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is [4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID3670386
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name[4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(NC(=O)c2ccccc2-n2cccc2)cn1
InChIInChI=1S/C20H22N4O3/c1-20(2,3)19(26)27-14-24-13-15(12-21-24)22-18(25)16-8-4-5-9-17(16)23-10-6-7-11-23/h4-13H,14H2,1-3H3,(H,22,25)
InChIKeyDZORSCQJMISJNE-UHFFFAOYSA-N
XLogP3.47
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate (CID 3670386) is [4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cc(NC(=O)c2ccccc2-n2cccc2)cn1.
What is the InChIKey of [4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is DZORSCQJMISJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-20(2,3)19(26)27-14-24-13-15(12-21-24)22-18(25)16-8-4-5-9-17(16)23-10-6-7-11-23/h4-13H,14H2,1-3H3,(H,22,25).
What are the key properties of [4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
[4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 366.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 3670386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).