(3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

C21H27N3O3 — CID 122112589

IUPAC(3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(-n2cc(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)c(C(C)(C)C)n2)cc1
InChIInChI=1S/C21H27N3O3/c1-13-6-8-15(9-7-13)24-12-17(18(22-24)21(3,4)5)19(25)23-10-14(2)16(11-23)20(26)27/h6-9,12,14,16H,10-11H2,1-5H3,(H,26,27)/t14-,16-/m1/s1
InChIKeyPZZXZKOMISMKFX-GDBMZVCRSA-N
MW369.47 g/mol
LogP3.27
Rot. Bonds3

About (3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122112589) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122112589
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(-n2cc(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)c(C(C)(C)C)n2)cc1
InChIInChI=1S/C21H27N3O3/c1-13-6-8-15(9-7-13)24-12-17(18(22-24)21(3,4)5)19(25)23-10-14(2)16(11-23)20(26)27/h6-9,12,14,16H,10-11H2,1-5H3,(H,26,27)/t14-,16-/m1/s1
InChIKeyPZZXZKOMISMKFX-GDBMZVCRSA-N
XLogP3.27
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122112589) is (3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is Cc1ccc(-n2cc(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)c(C(C)(C)C)n2)cc1.
What is the InChIKey of (3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PZZXZKOMISMKFX-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-13-6-8-15(9-7-13)24-12-17(18(22-24)21(3,4)5)19(25)23-10-14(2)16(11-23)20(26)27/h6-9,12,14,16H,10-11H2,1-5H3,(H,26,27)/t14-,16-/m1/s1.
What are the key properties of (3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 369.47 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).