(3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C18H22N4O3 — CID 110203774

IUPAC(3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1[nH]ncc1CNC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H22N4O3/c1-12-14(8-20-21-12)7-19-17(23)15-10-22(11-16(15)18(24)25)9-13-5-3-2-4-6-13/h2-6,8,15-16H,7,9-11H2,1H3,(H,19,23)(H,20,21)(H,24,25)/t15-,16+/m0/s1
InChIKeyBCQMCMHIVDYMJM-JKSUJKDBSA-N
MW342.40 g/mol
LogP1.17
Rot. Bonds6

About (3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 110203774) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID110203774
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1[nH]ncc1CNC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H22N4O3/c1-12-14(8-20-21-12)7-19-17(23)15-10-22(11-16(15)18(24)25)9-13-5-3-2-4-6-13/h2-6,8,15-16H,7,9-11H2,1H3,(H,19,23)(H,20,21)(H,24,25)/t15-,16+/m0/s1
InChIKeyBCQMCMHIVDYMJM-JKSUJKDBSA-N
XLogP1.17
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 110203774) is (3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is Cc1[nH]ncc1CNC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BCQMCMHIVDYMJM-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-14(8-20-21-12)7-19-17(23)15-10-22(11-16(15)18(24)25)9-13-5-3-2-4-6-13/h2-6,8,15-16H,7,9-11H2,1H3,(H,19,23)(H,20,21)(H,24,25)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 110203774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).