(3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

C17H18ClN3O3 — CID 120952941

IUPAC(3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cn(C)nc2-c2ccccc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C17H18ClN3O3/c1-10-7-21(9-12(10)17(23)24)16(22)13-8-20(2)19-15(13)11-5-3-4-6-14(11)18/h3-6,8,10,12H,7,9H2,1-2H3,(H,23,24)/t10-,12-/m1/s1
InChIKeyYDXNMRDAMOPWIA-ZYHUDNBSSA-N
MW347.80 g/mol
LogP2.53
Rot. Bonds3

About (3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952941) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is (3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952941
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name(3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cn(C)nc2-c2ccccc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C17H18ClN3O3/c1-10-7-21(9-12(10)17(23)24)16(22)13-8-20(2)19-15(13)11-5-3-4-6-14(11)18/h3-6,8,10,12H,7,9H2,1-2H3,(H,23,24)/t10-,12-/m1/s1
InChIKeyYDXNMRDAMOPWIA-ZYHUDNBSSA-N
XLogP2.53
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.53
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-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120952941) is (3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2cn(C)nc2-c2ccccc2Cl)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YDXNMRDAMOPWIA-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-10-7-21(9-12(10)17(23)24)16(22)13-8-20(2)19-15(13)11-5-3-4-6-14(11)18/h3-6,8,10,12H,7,9H2,1-2H3,(H,23,24)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 347.80 g/mol, XLogP of 2.53, 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-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).