1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide

C21H27ClN4O3S — CID 55755173

IUPAC1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide
SMILESCC(C)(C)n1nc(C2CC2)cc1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H27ClN4O3S/c1-21(2,3)26-18(13-17(24-26)14-6-7-14)20(27)23-15-8-9-16(22)19(12-15)30(28,29)25-10-4-5-11-25/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,23,27)
InChIKeyJEXMHIXJHNQZAV-UHFFFAOYSA-N
MW450.99 g/mol
LogP4.21
Rot. Bonds5

About 1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide

1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide (PubChem CID 55755173) has the molecular formula C21H27ClN4O3S and a molecular weight of 450.99 g/mol. Its IUPAC name is 1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide
PubChem CID55755173
Molecular FormulaC21H27ClN4O3S
Molecular Weight450.99 g/mol
Exact Mass450.15
IUPAC Name1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide
SMILESCC(C)(C)n1nc(C2CC2)cc1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H27ClN4O3S/c1-21(2,3)26-18(13-17(24-26)14-6-7-14)20(27)23-15-8-9-16(22)19(12-15)30(28,29)25-10-4-5-11-25/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,23,27)
InChIKeyJEXMHIXJHNQZAV-UHFFFAOYSA-N
XLogP4.21
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide?
The IUPAC name of 1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide (CID 55755173) is 1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide is CC(C)(C)n1nc(C2CC2)cc1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide?
The InChIKey is JEXMHIXJHNQZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3S/c1-21(2,3)26-18(13-17(24-26)14-6-7-14)20(27)23-15-8-9-16(22)19(12-15)30(28,29)25-10-4-5-11-25/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,23,27).
What are the key properties of 1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide?
1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide has a molecular weight of 450.99 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-cyclopropylpyrazole-5-carboxamide is sourced from PubChem (CID 55755173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).