N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

C20H29N3O2 — CID 56890666

IUPACN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
SMILESCc1n[nH]c(C)c1CCN(C)C(=O)c1ccc(CCC(C)(C)O)cc1
InChIInChI=1S/C20H29N3O2/c1-14-18(15(2)22-21-14)11-13-23(5)19(24)17-8-6-16(7-9-17)10-12-20(3,4)25/h6-9,25H,10-13H2,1-5H3,(H,21,22)
InChIKeyYNSCNEOWIITSPM-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.04
Rot. Bonds7

About N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide (PubChem CID 56890666) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
PubChem CID56890666
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
SMILESCc1n[nH]c(C)c1CCN(C)C(=O)c1ccc(CCC(C)(C)O)cc1
InChIInChI=1S/C20H29N3O2/c1-14-18(15(2)22-21-14)11-13-23(5)19(24)17-8-6-16(7-9-17)10-12-20(3,4)25/h6-9,25H,10-13H2,1-5H3,(H,21,22)
InChIKeyYNSCNEOWIITSPM-UHFFFAOYSA-N
XLogP3.04
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide?
The IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide (CID 56890666) is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide is Cc1n[nH]c(C)c1CCN(C)C(=O)c1ccc(CCC(C)(C)O)cc1.
What is the InChIKey of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide?
The InChIKey is YNSCNEOWIITSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14-18(15(2)22-21-14)11-13-23(5)19(24)17-8-6-16(7-9-17)10-12-20(3,4)25/h6-9,25H,10-13H2,1-5H3,(H,21,22).
What are the key properties of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide?
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide has a molecular weight of 343.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide is sourced from PubChem (CID 56890666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).