N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide

C23H25N3O5 — CID 92614861

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2n[nH]c(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c2C)c1
InChIInChI=1S/C23H25N3O5/c1-13-21(17-12-16(28-3)6-8-18(17)29-4)25-26-22(13)23(27)24-14(2)15-5-7-19-20(11-15)31-10-9-30-19/h5-8,11-12,14H,9-10H2,1-4H3,(H,24,27)(H,25,26)/t14-/m0/s1
InChIKeyYNOSMHYCACBAJH-AWEZNQCLSA-N
MW423.47 g/mol
LogP3.66
Rot. Bonds6

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide (PubChem CID 92614861) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide
PubChem CID92614861
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2n[nH]c(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c2C)c1
InChIInChI=1S/C23H25N3O5/c1-13-21(17-12-16(28-3)6-8-18(17)29-4)25-26-22(13)23(27)24-14(2)15-5-7-19-20(11-15)31-10-9-30-19/h5-8,11-12,14H,9-10H2,1-4H3,(H,24,27)(H,25,26)/t14-/m0/s1
InChIKeyYNOSMHYCACBAJH-AWEZNQCLSA-N
XLogP3.66
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybenzamide
CID 18155824
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25237075
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 125063558
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 46954627
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 18114855
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
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CID 115588112
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 9116010
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide (CID 92614861) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide is COc1ccc(OC)c(-c2n[nH]c(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c2C)c1.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is YNOSMHYCACBAJH-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-13-21(17-12-16(28-3)6-8-18(17)29-4)25-26-22(13)23(27)24-14(2)15-5-7-19-20(11-15)31-10-9-30-19/h5-8,11-12,14H,9-10H2,1-4H3,(H,24,27)(H,25,26)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,5-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 92614861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).