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

C22H29N5O6S — CID 71958986

IUPAC1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CC2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H29N5O6S/c1-14-19(20(28)23-15-7-8-15)24-26(22(2,3)4)21(14)33-17-10-9-16(27(29)30)13-18(17)34(31,32)25-11-5-6-12-25/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,23,28)
InChIKeyKKBAIKAFGQWRCV-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.32
Rot. Bonds7

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

1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide (PubChem CID 71958986) has the molecular formula C22H29N5O6S and a molecular weight of 491.57 g/mol. Its IUPAC name is 1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
PubChem CID71958986
Molecular FormulaC22H29N5O6S
Molecular Weight491.57 g/mol
Exact Mass491.18
IUPAC Name1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CC2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H29N5O6S/c1-14-19(20(28)23-15-7-8-15)24-26(22(2,3)4)21(14)33-17-10-9-16(27(29)30)13-18(17)34(31,32)25-11-5-6-12-25/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,23,28)
InChIKeyKKBAIKAFGQWRCV-UHFFFAOYSA-N
XLogP3.32
TPSA136.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.32
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-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide
CID 83285887
N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
CID 71959103
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-cyclopropyl-4-methylpyrazole-3-carboxamide
CID 97473392
[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83286080
N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide
CID 83286082
1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 71958983
1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 83272547
1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 71958957
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98441133
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98441129
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
CID 97473385
1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
CID 71959580

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide (CID 71958986) is 1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide is Cc1c(C(=O)NC2CC2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide?
The InChIKey is KKBAIKAFGQWRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6S/c1-14-19(20(28)23-15-7-8-15)24-26(22(2,3)4)21(14)33-17-10-9-16(27(29)30)13-18(17)34(31,32)25-11-5-6-12-25/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,23,28).
What are the key properties of 1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide?
1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide is sourced from PubChem (CID 71958986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).