N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide

C33H29N5O8S — CID 18740330

IUPACN-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2cnn(-c3ccccc3)c2)cc1Oc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H29N5O8S/c1-3-31(47(44,45)26-15-9-21(2)10-16-26)33(41)36-28-17-29(39)27(18-30(28)46-25-13-11-24(12-14-25)38(42)43)35-32(40)22-19-34-37(20-22)23-7-5-4-6-8-23/h4-20,31,39H,3H2,1-2H3,(H,35,40)(H,36,41)
InChIKeyDQTAMGGTXDBOOX-UHFFFAOYSA-N
MW655.69 g/mol
LogP6.03
Rot. Bonds11

About N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide

N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 18740330) has the molecular formula C33H29N5O8S and a molecular weight of 655.69 g/mol. Its IUPAC name is N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide
PubChem CID18740330
Molecular FormulaC33H29N5O8S
Molecular Weight655.69 g/mol
Exact Mass655.17
IUPAC NameN-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2cnn(-c3ccccc3)c2)cc1Oc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H29N5O8S/c1-3-31(47(44,45)26-15-9-21(2)10-16-26)33(41)36-28-17-29(39)27(18-30(28)46-25-13-11-24(12-14-25)38(42)43)35-32(40)22-19-34-37(20-22)23-7-5-4-6-8-23/h4-20,31,39H,3H2,1-2H3,(H,35,40)(H,36,41)
InChIKeyDQTAMGGTXDBOOX-UHFFFAOYSA-N
XLogP6.03
TPSA182.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.69
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-5-(4-methoxyphenoxy)-4-[2-(4-methylphenyl)sulfonylpentanoylamino]phenyl]-4-methylbenzamide
CID 22886532
N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide
CID 59943240
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenylpyrazole-4-carboxamide
CID 26244337
5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)pyrazole-4-carboxamide
CID 59941862
N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
CID 59950451
N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55761860
3,4-dichloro-N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylpropanoylamino]-5-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]phenyl]benzamide
CID 22952649
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55784998
1-(4-nitrophenyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-carboxamide
CID 55855677
methyl 4-fluoro-3-[[1-(4-nitrophenyl)pyrazole-4-carbonyl]amino]benzoate
CID 78877860
N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 87026264
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 59941888

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide (CID 18740330) is N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide is CCC(C(=O)Nc1cc(O)c(NC(=O)c2cnn(-c3ccccc3)c2)cc1Oc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is DQTAMGGTXDBOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O8S/c1-3-31(47(44,45)26-15-9-21(2)10-16-26)33(41)36-28-17-29(39)27(18-30(28)46-25-13-11-24(12-14-25)38(42)43)35-32(40)22-19-34-37(20-22)23-7-5-4-6-8-23/h4-20,31,39H,3H2,1-2H3,(H,35,40)(H,36,41).
What are the key properties of N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide?
N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 655.69 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]-5-(4-nitrophenoxy)phenyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 18740330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).