N-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide

C22H21N3O4 — CID 110372699

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCc3ccc4c(c3)OCO4)cc2C2CC2)cc1
InChIInChI=1S/C22H21N3O4/c1-27-17-7-5-16(6-8-17)25-19(15-3-4-15)11-18(24-25)22(26)23-12-14-2-9-20-21(10-14)29-13-28-20/h2,5-11,15H,3-4,12-13H2,1H3,(H,23,26)
InChIKeyHURXFEVPADYGHL-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.42
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 110372699) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide
PubChem CID110372699
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCc3ccc4c(c3)OCO4)cc2C2CC2)cc1
InChIInChI=1S/C22H21N3O4/c1-27-17-7-5-16(6-8-17)25-19(15-3-4-15)11-18(24-25)22(26)23-12-14-2-9-20-21(10-14)29-13-28-20/h2,5-11,15H,3-4,12-13H2,1H3,(H,23,26)
InChIKeyHURXFEVPADYGHL-UHFFFAOYSA-N
XLogP3.42
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 110372680
5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid
CID 82089498
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349139
N-(1,3-benzodioxol-5-ylmethyl)-5-[[bis[(4-methoxyphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23904698
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955046
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 109234623
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555699
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)pyridine-3-carboxamide
CID 53010769
N-(1,3-benzodioxol-5-ylmethyl)-5-[[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 23968520
(6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99745122
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 3958289
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide (CID 110372699) is N-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide is COc1ccc(-n2nc(C(=O)NCc3ccc4c(c3)OCO4)cc2C2CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is HURXFEVPADYGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-27-17-7-5-16(6-8-17)25-19(15-3-4-15)11-18(24-25)22(26)23-12-14-2-9-20-21(10-14)29-13-28-20/h2,5-11,15H,3-4,12-13H2,1H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 110372699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).