ethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate

C26H30N4O6 — CID 55688649

IUPACethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)C(NC(=O)c3cc(OC)cc(OC)c3)C(C)C)c2)n1
InChIInChI=1S/C26H30N4O6/c1-6-36-26(33)22-10-11-30(29-22)19-9-7-8-18(14-19)27-25(32)23(16(2)3)28-24(31)17-12-20(34-4)15-21(13-17)35-5/h7-16,23H,6H2,1-5H3,(H,27,32)(H,28,31)
InChIKeyUXTVRVYKXDDTCS-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.46
Rot. Bonds10

About ethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 55688649) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is ethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID55688649
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Nameethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)C(NC(=O)c3cc(OC)cc(OC)c3)C(C)C)c2)n1
InChIInChI=1S/C26H30N4O6/c1-6-36-26(33)22-10-11-30(29-22)19-9-7-8-18(14-19)27-25(32)23(16(2)3)28-24(31)17-12-20(34-4)15-21(13-17)35-5/h7-16,23H,6H2,1-5H3,(H,27,32)(H,28,31)
InChIKeyUXTVRVYKXDDTCS-UHFFFAOYSA-N
XLogP3.46
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 55711421
ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
CID 47042107
ethyl 1-[3-[(5,7-dimethoxy-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 47056652
ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55688624
ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 55688446
ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 55711277
ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
CID 55742788
ethyl 1-[3-[(1-methyl-2-oxoquinoline-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55766173
ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55873971
ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate
CID 39015339
dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate
CID 55930261
ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate
CID 98745143

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate (CID 55688649) is ethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)C(NC(=O)c3cc(OC)cc(OC)c3)C(C)C)c2)n1.
What is the InChIKey of ethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is UXTVRVYKXDDTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-6-36-26(33)22-10-11-30(29-22)19-9-7-8-18(14-19)27-25(32)23(16(2)3)28-24(31)17-12-20(34-4)15-21(13-17)35-5/h7-16,23H,6H2,1-5H3,(H,27,32)(H,28,31).
What are the key properties of ethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 55688649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).