1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate

C16H17N3O5 — CID 134523730

IUPAC1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate
SMILESCc1c(C(O)CNC(=O)OCc2cn[nH]c2)ccc2c1COC2=O
InChIInChI=1S/C16H17N3O5/c1-9-11(2-3-12-13(9)8-23-15(12)21)14(20)6-17-16(22)24-7-10-4-18-19-5-10/h2-5,14,20H,6-8H2,1H3,(H,17,22)(H,18,19)
InChIKeyYTRQOLVMNCQORF-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.35
Rot. Bonds5

About 1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate

1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate (PubChem CID 134523730) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate.

Molecular Properties

Compound Name1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate
PubChem CID134523730
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate
SMILESCc1c(C(O)CNC(=O)OCc2cn[nH]c2)ccc2c1COC2=O
InChIInChI=1S/C16H17N3O5/c1-9-11(2-3-12-13(9)8-23-15(12)21)14(20)6-17-16(22)24-7-10-4-18-19-5-10/h2-5,14,20H,6-8H2,1H3,(H,17,22)(H,18,19)
InChIKeyYTRQOLVMNCQORF-UHFFFAOYSA-N
XLogP1.35
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate with MolForge

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Related Compounds

[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl] N-methylcarbamate
CID 175547780
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
benzyl N-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]carbamate
CID 124679296
5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409017
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide
CID 134523993
2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile
CID 139388175
2-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile
CID 139388173
6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 134531192
ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate
CID 139408766
3-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 118057287
6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile
CID 139388325

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate?
The IUPAC name of 1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate (CID 134523730) is 1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate.
What is the SMILES notation for 1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate?
The canonical SMILES for 1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate is Cc1c(C(O)CNC(=O)OCc2cn[nH]c2)ccc2c1COC2=O.
What is the InChIKey of 1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate?
The InChIKey is YTRQOLVMNCQORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-9-11(2-3-12-13(9)8-23-15(12)21)14(20)6-17-16(22)24-7-10-4-18-19-5-10/h2-5,14,20H,6-8H2,1H3,(H,17,22)(H,18,19).
What are the key properties of 1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate?
1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate has a molecular weight of 331.33 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate is sourced from PubChem (CID 134523730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).