2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C22H27N5OS — CID 22511699

IUPAC2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCCN1CCCC1
InChIInChI=1S/C22H27N5OS/c28-21(23-10-15-25-11-4-5-12-25)18-29-17-19-16-24-27(20-8-2-1-3-9-20)22(19)26-13-6-7-14-26/h1-3,6-9,13-14,16H,4-5,10-12,15,17-18H2,(H,23,28)
InChIKeyMVSVPSIJMGUJCT-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.11
Rot. Bonds9

About 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 22511699) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID22511699
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCCN1CCCC1
InChIInChI=1S/C22H27N5OS/c28-21(23-10-15-25-11-4-5-12-25)18-29-17-19-16-24-27(20-8-2-1-3-9-20)22(19)26-13-6-7-14-26/h1-3,6-9,13-14,16H,4-5,10-12,15,17-18H2,(H,23,28)
InChIKeyMVSVPSIJMGUJCT-UHFFFAOYSA-N
XLogP3.11
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyethyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4058986
N-cycloheptyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 3563935
N-(1-benzylpiperidin-4-yl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 22511695
N-[(4-methoxyphenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 3563940
N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
CID 22511709
N-(2,3-dimethylphenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 22511686
1-morpholin-4-yl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propan-1-one
CID 6625694
2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide
CID 92714739
2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
CID 92714740
2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]acetamide
CID 92714741
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
CID 98475761
1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 3245934

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 22511699) is 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCCN1CCCC1.
What is the InChIKey of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is MVSVPSIJMGUJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c28-21(23-10-15-25-11-4-5-12-25)18-29-17-19-16-24-27(20-8-2-1-3-9-20)22(19)26-13-6-7-14-26/h1-3,6-9,13-14,16H,4-5,10-12,15,17-18H2,(H,23,28).
What are the key properties of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 409.56 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 22511699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).