2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide

C23H25ClN4O3 — CID 87087920

IUPAC2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide
SMILESCC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25ClN4O3/c1-14(15-8-9-17-18(10-15)31-13-30-17)22(29)25-12-16-11-19(23(2,3)4)27-28(16)21-7-5-6-20(24)26-21/h5-11,14H,12-13H2,1-4H3,(H,25,29)
InChIKeyPAUQGTCIXXKNBE-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.37
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide

2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide (PubChem CID 87087920) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide
PubChem CID87087920
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide
SMILESCC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25ClN4O3/c1-14(15-8-9-17-18(10-15)31-13-30-17)22(29)25-12-16-11-19(23(2,3)4)27-28(16)21-7-5-6-20(24)26-21/h5-11,14H,12-13H2,1-4H3,(H,25,29)
InChIKeyPAUQGTCIXXKNBE-UHFFFAOYSA-N
XLogP4.37
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide
CID 70816552
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-(2-fluorophenyl)propanamide
CID 164613178
N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 25222516
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide
CID 86892024
(2R)-2-(1,3-benzodioxol-5-yl)-N-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)propanamide
CID 164636899
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methyl-2-(4-methylphenyl)propyl]propanamide
CID 86887892
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 39854374
N-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 51323962
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 78893819
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 42733621
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide (CID 87087920) is 2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide is CC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide?
The InChIKey is PAUQGTCIXXKNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-14(15-8-9-17-18(10-15)31-13-30-17)22(29)25-12-16-11-19(23(2,3)4)27-28(16)21-7-5-6-20(24)26-21/h5-11,14H,12-13H2,1-4H3,(H,25,29).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide?
2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide has a molecular weight of 440.93 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]propanamide is sourced from PubChem (CID 87087920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).