methane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid

C25H25N3O6 — CID 165069012

IUPACmethane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
SMILESC.COc1cccc(NC(=O)c2ccc(CC3C(=O)N(c4cccc(C(=O)O)c4)N=C3C)o2)c1
InChIInChI=1S/C24H21N3O6.CH4/c1-14-20(23(29)27(26-14)17-7-3-5-15(11-17)24(30)31)13-19-9-10-21(33-19)22(28)25-16-6-4-8-18(12-16)32-2;/h3-12,20H,13H2,1-2H3,(H,25,28)(H,30,31);1H4
InChIKeySLFBCIPWTLTHNJ-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.46
Rot. Bonds7

About methane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid

methane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid (PubChem CID 165069012) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is methane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Namemethane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
PubChem CID165069012
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Namemethane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
SMILESC.COc1cccc(NC(=O)c2ccc(CC3C(=O)N(c4cccc(C(=O)O)c4)N=C3C)o2)c1
InChIInChI=1S/C24H21N3O6.CH4/c1-14-20(23(29)27(26-14)17-7-3-5-15(11-17)24(30)31)13-19-9-10-21(33-19)22(28)25-16-6-4-8-18(12-16)32-2;/h3-12,20H,13H2,1-2H3,(H,25,28)(H,30,31);1H4
InChIKeySLFBCIPWTLTHNJ-UHFFFAOYSA-N
XLogP4.46
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid
CID 164991415
N-(3-acetylphenyl)-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 53054149
5-[(4-chlorophenyl)sulfinylmethyl]-N-(3-methoxyphenyl)furan-2-carboxamide
CID 22554674
3-[3-[2-[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 5241889
3-[[5-[(4-phenylphenoxy)methyl]furan-2-carbonyl]amino]benzoic acid
CID 17386602
5-[(2,3-dichlorophenoxy)methyl]-N-(3-methoxyphenyl)furan-2-carboxamide
CID 19415701
4-[[(3-methoxyphenyl)carbamoylamino]methyl]benzoic acid
CID 108869139
5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-(3-methoxyphenyl)furan-2-carboxamide
CID 19458853
N-(3-methoxyphenyl)-3-pyrazol-1-ylbenzamide
CID 110698188
5-(furan-2-yl)-N-(3-methoxyphenyl)furan-2-carboxamide
CID 71690130
N-(3-methoxyphenyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256295
N-(3-methoxyphenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19448770

Frequently Asked Questions

What is the IUPAC name of methane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
The IUPAC name of methane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid (CID 165069012) is methane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid.
What is the SMILES notation for methane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
The canonical SMILES for methane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid is C.COc1cccc(NC(=O)c2ccc(CC3C(=O)N(c4cccc(C(=O)O)c4)N=C3C)o2)c1.
What is the InChIKey of methane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
The InChIKey is SLFBCIPWTLTHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6.CH4/c1-14-20(23(29)27(26-14)17-7-3-5-15(11-17)24(30)31)13-19-9-10-21(33-19)22(28)25-16-6-4-8-18(12-16)32-2;/h3-12,20H,13H2,1-2H3,(H,25,28)(H,30,31);1H4.
What are the key properties of methane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid?
methane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid has a molecular weight of 463.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-[4-[[5-[(3-methoxyphenyl)carbamoyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 165069012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).