N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

C23H25N3O5 — CID 42873998

IUPACN-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2n[nH]c(CC(C)C)c2NC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C23H25N3O5/c1-13(2)9-16-22(24-23(27)15-6-8-18-20(11-15)31-12-30-18)21(26-25-16)14-5-7-17(28-3)19(10-14)29-4/h5-8,10-11,13H,9,12H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyMWUCAIBZTGYMQD-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.27
Rot. Bonds7

About N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42873998) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID42873998
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC NameN-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2n[nH]c(CC(C)C)c2NC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C23H25N3O5/c1-13(2)9-16-22(24-23(27)15-6-8-18-20(11-15)31-12-30-18)21(26-25-16)14-5-7-17(28-3)19(10-14)29-4/h5-8,10-11,13H,9,12H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyMWUCAIBZTGYMQD-UHFFFAOYSA-N
XLogP4.27
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-methoxybenzamide
CID 42685722
N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-2-methoxyacetamide
CID 42685728
2-cyclopentyl-N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]acetamide
CID 42685731
N-[3-(1,3-benzodioxol-5-yl)-5-ethyl-1H-pyrazol-4-yl]-2-methylpropanamide
CID 42685984
1-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42874292
N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 42687012
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 897407
N-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide
CID 43399101
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 663337
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 83092289

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (CID 42873998) is N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is COc1ccc(-c2n[nH]c(CC(C)C)c2NC(=O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MWUCAIBZTGYMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-13(2)9-16-22(24-23(27)15-6-8-18-20(11-15)31-12-30-18)21(26-25-16)14-5-7-17(28-3)19(10-14)29-4/h5-8,10-11,13H,9,12H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42873998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).