1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide

C22H29N5O3S — CID 55801763

IUPAC1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide
SMILESCN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)c2cc(C3CC3)nn2C(C)(C)C)cc1
InChIInChI=1S/C22H29N5O3S/c1-22(2,3)27-19(14-18(24-27)15-7-8-15)21(28)23-16-9-11-17(12-10-16)31(29,30)25-20-6-5-13-26(20)4/h9-12,14-15H,5-8,13H2,1-4H3,(H,23,28)
InChIKeyFDXQEUQWYYZSQX-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.58
Rot. Bonds5

About 1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide

1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide (PubChem CID 55801763) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide
PubChem CID55801763
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide
SMILESCN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)c2cc(C3CC3)nn2C(C)(C)C)cc1
InChIInChI=1S/C22H29N5O3S/c1-22(2,3)27-19(14-18(24-27)15-7-8-15)21(28)23-16-9-11-17(12-10-16)31(29,30)25-20-6-5-13-26(20)4/h9-12,14-15H,5-8,13H2,1-4H3,(H,23,28)
InChIKeyFDXQEUQWYYZSQX-UHFFFAOYSA-N
XLogP3.58
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide
CID 55755173
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 51956843
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60558045
N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 51956830
cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
CID 52531851
N-(3-bromo-4-methylphenyl)-1-tert-butyl-3-cyclopropylpyrazole-5-carboxamide
CID 55738642
(1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 98664489
2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956833
2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956837
4-(methoxymethyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956848
methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate
CID 55968077

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide?
The IUPAC name of 1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide (CID 55801763) is 1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide is CN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)c2cc(C3CC3)nn2C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide?
The InChIKey is FDXQEUQWYYZSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-22(2,3)27-19(14-18(24-27)15-7-8-15)21(28)23-16-9-11-17(12-10-16)31(29,30)25-20-6-5-13-26(20)4/h9-12,14-15H,5-8,13H2,1-4H3,(H,23,28).
What are the key properties of 1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide?
1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 55801763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).