(3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid

C21H22N4O3 — CID 135355330

IUPAC(3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(N2CC[C@H](C(=O)O)C2)cc1=O
InChIInChI=1S/C21H22N4O3/c1-23-14-18(17-10-22-25(13-17)11-15-5-3-2-4-6-15)19(9-20(23)26)24-8-7-16(12-24)21(27)28/h2-6,9-10,13-14,16H,7-8,11-12H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyATCXRIPIGMFVBD-INIZCTEOSA-N
MW378.43 g/mol
LogP2.21
Rot. Bonds5

About (3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid

(3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 135355330) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID135355330
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCn1cc(-c2cnn(Cc3ccccc3)c2)c(N2CC[C@H](C(=O)O)C2)cc1=O
InChIInChI=1S/C21H22N4O3/c1-23-14-18(17-10-22-25(13-17)11-15-5-3-2-4-6-15)19(9-20(23)26)24-8-7-16(12-24)21(27)28/h2-6,9-10,13-14,16H,7-8,11-12H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyATCXRIPIGMFVBD-INIZCTEOSA-N
XLogP2.21
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10617680, Example 108
CID 135355148
US10617680, Example 47
CID 135355225
US10617680, Example 41
CID 135355226
US10617680, Example 61
CID 135355263
US10617680, Example 53
CID 135355266
US10617680, Example 74
CID 135355268
US10617680, Example 55
CID 135355278
US10617680, Example 159
CID 135355299
US10617680, Example 87
CID 135355327
US10617680, Example 54
CID 135355361
US10617680, Example 79
CID 135355388
US10617680, Example 161
CID 135355422

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid (CID 135355330) is (3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid is Cn1cc(-c2cnn(Cc3ccccc3)c2)c(N2CC[C@H](C(=O)O)C2)cc1=O.
What is the InChIKey of (3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ATCXRIPIGMFVBD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-23-14-18(17-10-22-25(13-17)11-15-5-3-2-4-6-15)19(9-20(23)26)24-8-7-16(12-24)21(27)28/h2-6,9-10,13-14,16H,7-8,11-12H2,1H3,(H,27,28)/t16-/m0/s1.
What are the key properties of (3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-4-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135355330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).