(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate

C24H28N4O3S — CID 68568081

IUPAC(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate
SMILESCOc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2SCCN2CCCC2)c1
InChIInChI=1S/C24H28N4O3S/c1-30-21-6-4-5-18(13-21)17-31-24(29)27-22-8-7-19(20-15-25-26-16-20)14-23(22)32-12-11-28-9-2-3-10-28/h4-8,13-16H,2-3,9-12,17H2,1H3,(H,25,26)(H,27,29)
InChIKeyXLIPZZGPVBWUDN-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.02
Rot. Bonds9

About (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate

(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate (PubChem CID 68568081) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate
PubChem CID68568081
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate
SMILESCOc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2SCCN2CCCC2)c1
InChIInChI=1S/C24H28N4O3S/c1-30-21-6-4-5-18(13-21)17-31-24(29)27-22-8-7-19(20-15-25-26-16-20)14-23(22)32-12-11-28-9-2-3-10-28/h4-8,13-16H,2-3,9-12,17H2,1H3,(H,25,26)(H,27,29)
InChIKeyXLIPZZGPVBWUDN-UHFFFAOYSA-N
XLogP5.02
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate?
The IUPAC name of (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate (CID 68568081) is (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate.
What is the SMILES notation for (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate?
The canonical SMILES for (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate is COc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2SCCN2CCCC2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate?
The InChIKey is XLIPZZGPVBWUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-30-21-6-4-5-18(13-21)17-31-24(29)27-22-8-7-19(20-15-25-26-16-20)14-23(22)32-12-11-28-9-2-3-10-28/h4-8,13-16H,2-3,9-12,17H2,1H3,(H,25,26)(H,27,29).
What are the key properties of (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate?
(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate has a molecular weight of 452.58 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate is sourced from PubChem (CID 68568081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).