N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide

C25H21N3O5 — CID 25398478

IUPACN-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C25H21N3O5/c1-30-20-10-8-16(12-22(20)31-2)19-14-28(18-6-4-3-5-7-18)27-24(19)25(29)26-17-9-11-21-23(13-17)33-15-32-21/h3-14H,15H2,1-2H3,(H,26,29)
InChIKeyHKLYSIJZMOOOAL-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.54
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide

N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 25398478) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide
PubChem CID25398478
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C25H21N3O5/c1-30-20-10-8-16(12-22(20)31-2)19-14-28(18-6-4-3-5-7-18)27-24(19)25(29)26-17-9-11-21-23(13-17)33-15-32-21/h3-14H,15H2,1-2H3,(H,26,29)
InChIKeyHKLYSIJZMOOOAL-UHFFFAOYSA-N
XLogP4.54
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 38257122
4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylic acid
CID 1478012
4-(3,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 16594232
4-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-phenylpyrazole-3-carboxamide
CID 24597432
N-(1,3-benzodioxol-5-yl)-2-methoxy-5-phenylbenzamide
CID 110426304
4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 16598960
4-(3,4-dimethoxyphenyl)-1-phenyl-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-3-carboxamide
CID 24622479
4-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(methylcarbamoyl)phenyl]-1-phenylpyrazole-3-carboxamide
CID 55968914
4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 16601465
4-(3,4-dimethoxyphenyl)-1-phenyl-N-[1-[4-(propanoylamino)phenyl]ethyl]pyrazole-3-carboxamide
CID 46441310
4-(3,4-dimethoxyphenyl)-N-[1-(5-methylfuran-2-yl)ethyl]-1-phenylpyrazole-3-carboxamide
CID 55495112
4-(3,4-dimethoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-phenylpyrazole-3-carboxamide
CID 55499348

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide (CID 25398478) is N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide is COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)Nc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is HKLYSIJZMOOOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-30-20-10-8-16(12-22(20)31-2)19-14-28(18-6-4-3-5-7-18)27-24(19)25(29)26-17-9-11-21-23(13-17)33-15-32-21/h3-14H,15H2,1-2H3,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 25398478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).