N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide

C24H23N5O4 — CID 90622679

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)n(C)n1
InChIInChI=1S/C24H23N5O4/c1-28-20(11-19(27-28)18-7-3-4-8-21(18)31-2)24(30)26-16-12-25-29(13-16)14-17-15-32-22-9-5-6-10-23(22)33-17/h3-13,17H,14-15H2,1-2H3,(H,26,30)
InChIKeyJPLNRSLSMQXRHO-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.38
Rot. Bonds6

About N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 90622679) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
PubChem CID90622679
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)n(C)n1
InChIInChI=1S/C24H23N5O4/c1-28-20(11-19(27-28)18-7-3-4-8-21(18)31-2)24(30)26-16-12-25-29(13-16)14-17-15-32-22-9-5-6-10-23(22)33-17/h3-13,17H,14-15H2,1-2H3,(H,26,30)
InChIKeyJPLNRSLSMQXRHO-UHFFFAOYSA-N
XLogP3.38
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide (CID 90622679) is N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide is COc1ccccc1-c1cc(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)n(C)n1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is JPLNRSLSMQXRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-28-20(11-19(27-28)18-7-3-4-8-21(18)31-2)24(30)26-16-12-25-29(13-16)14-17-15-32-22-9-5-6-10-23(22)33-17/h3-13,17H,14-15H2,1-2H3,(H,26,30).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 90622679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).