3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide

C22H29N3OS2 — CID 55427279

IUPAC3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C22H29N3OS2/c1-16(2)13-25-18(4)21(17(3)23-25)9-10-22(26)24(14-19-7-5-11-27-19)15-20-8-6-12-28-20/h5-8,11-12,16H,9-10,13-15H2,1-4H3
InChIKeyOOKXAIGAQYXUTR-UHFFFAOYSA-N
MW415.63 g/mol
LogP5.44
Rot. Bonds9

About 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide (PubChem CID 55427279) has the molecular formula C22H29N3OS2 and a molecular weight of 415.63 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide
PubChem CID55427279
Molecular FormulaC22H29N3OS2
Molecular Weight415.63 g/mol
Exact Mass415.18
IUPAC Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C22H29N3OS2/c1-16(2)13-25-18(4)21(17(3)23-25)9-10-22(26)24(14-19-7-5-11-27-19)15-20-8-6-12-28-20/h5-8,11-12,16H,9-10,13-15H2,1-4H3
InChIKeyOOKXAIGAQYXUTR-UHFFFAOYSA-N
XLogP5.44
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid
CID 119196717
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide
CID 78806436
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)propanamide
CID 55594630
4-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-ethylamino]methyl]-N,N-dimethylbenzamide
CID 56510894
N-ethyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 78801832
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 51237530
N-benzyl-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-morpholin-4-ylpropan-2-yl)propanamide
CID 56500316
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide
CID 31983220
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 31838096
N-(3-amino-3-oxopropyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(4-fluorophenyl)propanamide
CID 134016225
2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide
CID 39112466
N-(3-acetamido-2-methylphenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 37067897

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide (CID 55427279) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide is Cc1nn(CC(C)C)c(C)c1CCC(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide?
The InChIKey is OOKXAIGAQYXUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS2/c1-16(2)13-25-18(4)21(17(3)23-25)9-10-22(26)24(14-19-7-5-11-27-19)15-20-8-6-12-28-20/h5-8,11-12,16H,9-10,13-15H2,1-4H3.
What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide?
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide has a molecular weight of 415.63 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 55427279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).