(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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Related Compounds

(3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68563412
(3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 117076892
(3-methoxyphenyl)methyl N-[2-(1H-imidazol-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68564263
(3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68562613
benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 117076572
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea
CID 68563892
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565165
(3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68564347
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-2-carboxamide;prop-1-ene
CID 143949628
(3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124636170
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117077932
1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 117077542

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).