3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide

C20H28N4O2 — CID 55970952

IUPAC3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide
SMILESCC(C)CC(=O)NC(C(=O)Nc1ccc(Cn2cccn2)cc1)C(C)C
InChIInChI=1S/C20H28N4O2/c1-14(2)12-18(25)23-19(15(3)4)20(26)22-17-8-6-16(7-9-17)13-24-11-5-10-21-24/h5-11,14-15,19H,12-13H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyPXOAQALAIRFSBG-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.06
Rot. Bonds8

About 3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide

3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide (PubChem CID 55970952) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide
PubChem CID55970952
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide
SMILESCC(C)CC(=O)NC(C(=O)Nc1ccc(Cn2cccn2)cc1)C(C)C
InChIInChI=1S/C20H28N4O2/c1-14(2)12-18(25)23-19(15(3)4)20(26)22-17-8-6-16(7-9-17)13-24-11-5-10-21-24/h5-11,14-15,19H,12-13H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyPXOAQALAIRFSBG-UHFFFAOYSA-N
XLogP3.06
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47353024
(2R)-2-amino-4-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 104902970
1-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 47442545
1-(1-hydroxy-4-methylpentan-2-yl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 111424876
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 51103750
4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid
CID 60933846
N-propyl-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbamoylamino]acetamide
CID 60591643
N-(2-methylpropyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18136496
5-hydroxy-N-[4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 79199425
5-chloro-N-[4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 60933639
1-(4-propylphenyl)-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 112824919
(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(3-pyrazol-1-ylpropyl)butanamide
CID 37394573

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide?
The IUPAC name of 3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide (CID 55970952) is 3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide.
What is the SMILES notation for 3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide?
The canonical SMILES for 3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide is CC(C)CC(=O)NC(C(=O)Nc1ccc(Cn2cccn2)cc1)C(C)C.
What is the InChIKey of 3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide?
The InChIKey is PXOAQALAIRFSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-14(2)12-18(25)23-19(15(3)4)20(26)22-17-8-6-16(7-9-17)13-24-11-5-10-21-24/h5-11,14-15,19H,12-13H2,1-4H3,(H,22,26)(H,23,25).
What are the key properties of 3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide?
3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide has a molecular weight of 356.47 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbutanoylamino)-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide is sourced from PubChem (CID 55970952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).