N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide

C19H27N3O3 — CID 86972583

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide
SMILESCOc1cc(CCc2cc(NC(=O)CC(C)(C)C)n[nH]2)cc(OC)c1
InChIInChI=1S/C19H27N3O3/c1-19(2,3)12-18(23)20-17-10-14(21-22-17)7-6-13-8-15(24-4)11-16(9-13)25-5/h8-11H,6-7,12H2,1-5H3,(H2,20,21,22,23)
InChIKeyMPWXZFIFWLNSMP-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.59
Rot. Bonds7

About N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide (PubChem CID 86972583) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide
PubChem CID86972583
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide
SMILESCOc1cc(CCc2cc(NC(=O)CC(C)(C)C)n[nH]2)cc(OC)c1
InChIInChI=1S/C19H27N3O3/c1-19(2,3)12-18(23)20-17-10-14(21-22-17)7-6-13-8-15(24-4)11-16(9-13)25-5/h8-11H,6-7,12H2,1-5H3,(H2,20,21,22,23)
InChIKeyMPWXZFIFWLNSMP-UHFFFAOYSA-N
XLogP3.59
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide (CID 86972583) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide is COc1cc(CCc2cc(NC(=O)CC(C)(C)C)n[nH]2)cc(OC)c1.
What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide?
The InChIKey is MPWXZFIFWLNSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2,3)12-18(23)20-17-10-14(21-22-17)7-6-13-8-15(24-4)11-16(9-13)25-5/h8-11H,6-7,12H2,1-5H3,(H2,20,21,22,23).
What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide?
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide has a molecular weight of 345.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 86972583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).