1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide

C31H31N3O5 — CID 59899928

IUPAC1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide
SMILESCc1ccccc1NC(=O)c1cc(OCN2C(=O)C(C)(CO)CN2c2ccccc2C)c2ccccc2c1O
InChIInChI=1S/C31H31N3O5/c1-20-10-4-8-14-25(20)32-29(37)24-16-27(22-12-6-7-13-23(22)28(24)36)39-19-34-30(38)31(3,18-35)17-33(34)26-15-9-5-11-21(26)2/h4-16,35-36H,17-19H2,1-3H3,(H,32,37)
InChIKeyAMGYDZSKEUECIU-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.01
Rot. Bonds7

About 1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide

1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide (PubChem CID 59899928) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide
PubChem CID59899928
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide
SMILESCc1ccccc1NC(=O)c1cc(OCN2C(=O)C(C)(CO)CN2c2ccccc2C)c2ccccc2c1O
InChIInChI=1S/C31H31N3O5/c1-20-10-4-8-14-25(20)32-29(37)24-16-27(22-12-6-7-13-23(22)28(24)36)39-19-34-30(38)31(3,18-35)17-33(34)26-15-9-5-11-21(26)2/h4-16,35-36H,17-19H2,1-3H3,(H,32,37)
InChIKeyAMGYDZSKEUECIU-UHFFFAOYSA-N
XLogP5.01
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-hydroxy-4-methyl-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 20719420
[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] N-propan-2-ylcarbamate
CID 59938515
3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
CID 23556561
1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 59899931
[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate
CID 21053732
methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate
CID 21353388
2-amino-4,5-dimethoxy-N-(2-methylphenyl)benzamide
CID 14127147
N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide
CID 22751679
5-[(2-methylphenoxy)methyl]-N-(2-methylphenyl)furan-2-carboxamide
CID 6460539
3-hydroxy-N-(2-methoxyphenyl)-4-methylnaphthalene-2-carboxamide
CID 59945088
1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide
CID 59940361
4-amino-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;3-amino-4-methoxybenzamide
CID 145216667

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide?
The IUPAC name of 1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide (CID 59899928) is 1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide.
What is the SMILES notation for 1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide?
The canonical SMILES for 1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide is Cc1ccccc1NC(=O)c1cc(OCN2C(=O)C(C)(CO)CN2c2ccccc2C)c2ccccc2c1O.
What is the InChIKey of 1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide?
The InChIKey is AMGYDZSKEUECIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-20-10-4-8-14-25(20)32-29(37)24-16-27(22-12-6-7-13-23(22)28(24)36)39-19-34-30(38)31(3,18-35)17-33(34)26-15-9-5-11-21(26)2/h4-16,35-36H,17-19H2,1-3H3,(H,32,37).
What are the key properties of 1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide?
1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 59899928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).