4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid

C27H30N4O5 — CID 71624870

IUPAC4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid
SMILESCOc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H30N4O5/c1-27(2,3)24-22-23(31(30-24)12-5-13-32)25(33)28-15-20(29-22)18-10-11-21(36-4)19(14-18)16-6-8-17(9-7-16)26(34)35/h6-11,14,32H,5,12-13,15H2,1-4H3,(H,28,33)(H,34,35)
InChIKeyKSARATJZWPCTAM-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.80
Rot. Bonds7

About 4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid

4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid (PubChem CID 71624870) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid
PubChem CID71624870
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid
SMILESCOc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H30N4O5/c1-27(2,3)24-22-23(31(30-24)12-5-13-32)25(33)28-15-20(29-22)18-10-11-21(36-4)19(14-18)16-6-8-17(9-7-16)26(34)35/h6-11,14,32H,5,12-13,15H2,1-4H3,(H,28,33)(H,34,35)
InChIKeyKSARATJZWPCTAM-UHFFFAOYSA-N
XLogP3.80
TPSA126.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxybenzamide
CID 136645438
2-Methyl-2-[2-methyl-4-[[[1-methyl-3-(4-propan-2-ylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11166818
2-[4-[[[5-(4-Tert-butylphenyl)-1-prop-2-enylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11167738
2-[4-[[[3-(4-Tert-butylphenyl)-1-ethylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11271514
2-[4-[[[5-(4-Tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11306745
2-[4-[[[3-(4-Tert-butylphenyl)-1-prop-2-enylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11329304
Propanoic acid, 2-(4-((((5-(4-(1,1-dimethylethyl)phenyl)-1-methyl-1H-pyrazol-3-yl)carbonyl)amino)methyl)-2-methylphenoxy)-2-methyl-
CID 11374679
2-[4-[[[3-(4-Tert-butylphenyl)-1-methylpyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11374680
2-[4-[[[3-(4-Tert-butylphenyl)-1-(2-methoxyethyl)pyrazole-5-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11432162
2-Methyl-2-[2-methyl-4-[[[1-methyl-5-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11442294
2-[4-[[[5-(4-Tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11784860
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxybenzamide
CID 136286761

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid?
The IUPAC name of 4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid (CID 71624870) is 4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid.
What is the SMILES notation for 4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid?
The canonical SMILES for 4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid is COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid?
The InChIKey is KSARATJZWPCTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-27(2,3)24-22-23(31(30-24)12-5-13-32)25(33)28-15-20(29-22)18-10-11-21(36-4)19(14-18)16-6-8-17(9-7-16)26(34)35/h6-11,14,32H,5,12-13,15H2,1-4H3,(H,28,33)(H,34,35).
What are the key properties of 4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid?
4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid has a molecular weight of 490.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid is sourced from PubChem (CID 71624870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).