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(3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide

C18H23N5O2 — CID 128980173

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)Nc1cnn(CC(N)=O)c1
InChIInChI=1S/C18H23N5O2/c1-13-8-22(9-14-5-3-2-4-6-14)11-16(13)18(25)21-15-7-20-23(10-15)12-17(19)24/h2-7,10,13,16H,8-9,11-12H2,1H3,(H2,19,24)(H,21,25)/t13-,16-/m1/s1
InChIKeyMDHMQIAIHUBKKC-CZUORRHYSA-N
MW341.42 g/mol
LogP1.08
Rot. Bonds6

About (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide

(3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide (PubChem CID 128980173) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide
PubChem CID128980173
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)Nc1cnn(CC(N)=O)c1
InChIInChI=1S/C18H23N5O2/c1-13-8-22(9-14-5-3-2-4-6-14)11-16(13)18(25)21-15-7-20-23(10-15)12-17(19)24/h2-7,10,13,16H,8-9,11-12H2,1H3,(H2,19,24)(H,21,25)/t13-,16-/m1/s1
InChIKeyMDHMQIAIHUBKKC-CZUORRHYSA-N
XLogP1.08
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide (CID 128980173) is (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide is C[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)Nc1cnn(CC(N)=O)c1.
What is the InChIKey of (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide?
The InChIKey is MDHMQIAIHUBKKC-CZUORRHYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-13-8-22(9-14-5-3-2-4-6-14)11-16(13)18(25)21-15-7-20-23(10-15)12-17(19)24/h2-7,10,13,16H,8-9,11-12H2,1H3,(H2,19,24)(H,21,25)/t13-,16-/m1/s1.
What are the key properties of (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-benzyl-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128980173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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