N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide

C19H26N4O2 — CID 110202464

IUPACN-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide
SMILESCc1cnn(CCC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2CO)c1
InChIInChI=1S/C19H26N4O2/c1-15-9-20-23(10-15)8-7-19(25)21-18-13-22(12-17(18)14-24)11-16-5-3-2-4-6-16/h2-6,9-10,17-18,24H,7-8,11-14H2,1H3,(H,21,25)/t17-,18+/m0/s1
InChIKeyAGZFTTKTGGUYON-ZWKOTPCHSA-N
MW342.44 g/mol
LogP1.19
Rot. Bonds7

About N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide

N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide (PubChem CID 110202464) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide
PubChem CID110202464
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC NameN-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide
SMILESCc1cnn(CCC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2CO)c1
InChIInChI=1S/C19H26N4O2/c1-15-9-20-23(10-15)8-7-19(25)21-18-13-22(12-17(18)14-24)11-16-5-3-2-4-6-16/h2-6,9-10,17-18,24H,7-8,11-14H2,1H3,(H,21,25)/t17-,18+/m0/s1
InChIKeyAGZFTTKTGGUYON-ZWKOTPCHSA-N
XLogP1.19
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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US10617680, Example 74
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US10617680, Example 201
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US10617680, Example 89
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US10617680, Example 93
CID 140929068
1-Isopropyl-1H-pyrazole-4-carboxylic acid benzyl-(tert-butylcarbamoyl-methyl)-amide
CID 3221063
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2-[Benzyl(methyl)amino]-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 56824907
N-benzyl-N-methyl-2-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 56825247
N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-2-pyrazol-1-ylacetamide
CID 72015332

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide (CID 110202464) is N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide is Cc1cnn(CCC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2CO)c1.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide?
The InChIKey is AGZFTTKTGGUYON-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-15-9-20-23(10-15)8-7-19(25)21-18-13-22(12-17(18)14-24)11-16-5-3-2-4-6-16/h2-6,9-10,17-18,24H,7-8,11-14H2,1H3,(H,21,25)/t17-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide?
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide has a molecular weight of 342.44 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 110202464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).