5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C22H22ClN3O3 — CID 27760968

IUPAC5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NCc3ccc4c(c3)OCCO4)c2Cl)cc1
InChIInChI=1S/C22H22ClN3O3/c1-14-3-5-16(6-4-14)13-26-21(23)20(15(2)25-26)22(27)24-12-17-7-8-18-19(11-17)29-10-9-28-18/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,27)
InChIKeyYXWPAEYEQFCRHO-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.90
Rot. Bonds5

About 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 27760968) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID27760968
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NCc3ccc4c(c3)OCCO4)c2Cl)cc1
InChIInChI=1S/C22H22ClN3O3/c1-14-3-5-16(6-4-14)13-26-21(23)20(15(2)25-26)22(27)24-12-17-7-8-18-19(11-17)29-10-9-28-18/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,27)
InChIKeyYXWPAEYEQFCRHO-UHFFFAOYSA-N
XLogP3.90
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(4-chlorophenyl)methyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26911967
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 26445004
5-chloro-3-methyl-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 60535824
5-chloro-3-methyl-N-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26313221
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55587112
5-chloro-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 39821122
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 146123063
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 16600690
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(2-methylpropanoylamino)ethyl]pyrazole-4-carboxamide
CID 31365143
5-chloro-N-(3-hydroxybutyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 111429075
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
CID 34660130
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 27647040

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 27760968) is 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)NCc3ccc4c(c3)OCCO4)c2Cl)cc1.
What is the InChIKey of 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is YXWPAEYEQFCRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-14-3-5-16(6-4-14)13-26-21(23)20(15(2)25-26)22(27)24-12-17-7-8-18-19(11-17)29-10-9-28-18/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,27).
What are the key properties of 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 27760968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).