(3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C16H25N3O3 — CID 122112047

IUPAC(3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cnn1CCC(C)C
InChIInChI=1S/C16H25N3O3/c1-10(2)5-6-19-12(4)13(7-17-19)15(20)18-8-11(3)14(9-18)16(21)22/h7,10-11,14H,5-6,8-9H2,1-4H3,(H,21,22)/t11-,14-/m1/s1
InChIKeyUNMQSUNOCGGSED-BXUZGUMPSA-N
MW307.39 g/mol
LogP2.03
Rot. Bonds5

About (3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 122112047) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID122112047
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cnn1CCC(C)C
InChIInChI=1S/C16H25N3O3/c1-10(2)5-6-19-12(4)13(7-17-19)15(20)18-8-11(3)14(9-18)16(21)22/h7,10-11,14H,5-6,8-9H2,1-4H3,(H,21,22)/t11-,14-/m1/s1
InChIKeyUNMQSUNOCGGSED-BXUZGUMPSA-N
XLogP2.03
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 122112047) is (3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid is Cc1c(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cnn1CCC(C)C.
What is the InChIKey of (3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UNMQSUNOCGGSED-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10(2)5-6-19-12(4)13(7-17-19)15(20)18-8-11(3)14(9-18)16(21)22/h7,10-11,14H,5-6,8-9H2,1-4H3,(H,21,22)/t11-,14-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).