N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide

C26H29N5O6S — CID 71959103

IUPACN-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
SMILESCc1ccc(C)c(-n2nc(C(=O)NC3CC3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C26H29N5O6S/c1-16-6-7-17(2)21(14-16)30-26(18(3)24(28-30)25(32)27-19-8-9-19)37-22-11-10-20(31(33)34)15-23(22)38(35,36)29-12-4-5-13-29/h6-7,10-11,14-15,19H,4-5,8-9,12-13H2,1-3H3,(H,27,32)
InChIKeySNFXGZDFVDXUAD-UHFFFAOYSA-N
MW539.61 g/mol
LogP4.17
Rot. Bonds8

About N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide

N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide (PubChem CID 71959103) has the molecular formula C26H29N5O6S and a molecular weight of 539.61 g/mol. Its IUPAC name is N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
PubChem CID71959103
Molecular FormulaC26H29N5O6S
Molecular Weight539.61 g/mol
Exact Mass539.18
IUPAC NameN-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
SMILESCc1ccc(C)c(-n2nc(C(=O)NC3CC3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C26H29N5O6S/c1-16-6-7-17(2)21(14-16)30-26(18(3)24(28-30)25(32)27-19-8-9-19)37-22-11-10-20(31(33)34)15-23(22)38(35,36)29-12-4-5-13-29/h6-7,10-11,14-15,19H,4-5,8-9,12-13H2,1-3H3,(H,27,32)
InChIKeySNFXGZDFVDXUAD-UHFFFAOYSA-N
XLogP4.17
TPSA136.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
CID 71958986
N-butan-2-yl-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide
CID 83280957
1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
CID 71959580
5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-propylpyrazole-3-carboxamide
CID 83281869
4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
CID 71959586
4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide
CID 83277178
1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98444294
5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
CID 83283952
1-tert-butyl-N-cyclopropyl-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide
CID 83285887
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-cyclopropyl-4-methylpyrazole-3-carboxamide
CID 97473392
5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide
CID 83277458
5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98414328

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide (CID 71959103) is N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide is Cc1ccc(C)c(-n2nc(C(=O)NC3CC3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide?
The InChIKey is SNFXGZDFVDXUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6S/c1-16-6-7-17(2)21(14-16)30-26(18(3)24(28-30)25(32)27-19-8-9-19)37-22-11-10-20(31(33)34)15-23(22)38(35,36)29-12-4-5-13-29/h6-7,10-11,14-15,19H,4-5,8-9,12-13H2,1-3H3,(H,27,32).
What are the key properties of N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide?
N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide has a molecular weight of 539.61 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide is sourced from PubChem (CID 71959103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).