1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide

C29H29N3O5 — CID 40818560

IUPAC1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C29H29N3O5/c1-31(17-22-19-36-25-11-7-8-12-26(25)37-22)29(33)23-18-32(16-20-9-5-4-6-10-20)30-28(23)21-13-14-24(34-2)27(15-21)35-3/h4-15,18,22H,16-17,19H2,1-3H3/t22-/m0/s1
InChIKeyKLOQRVDPISZPHQ-QFIPXVFZSA-N
MW499.57 g/mol
LogP4.53
Rot. Bonds8

About 1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide

1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide (PubChem CID 40818560) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide
PubChem CID40818560
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C29H29N3O5/c1-31(17-22-19-36-25-11-7-8-12-26(25)37-22)29(33)23-18-32(16-20-9-5-4-6-10-20)30-28(23)21-13-14-24(34-2)27(15-21)35-3/h4-15,18,22H,16-17,19H2,1-3H3/t22-/m0/s1
InChIKeyKLOQRVDPISZPHQ-QFIPXVFZSA-N
XLogP4.53
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methylbenzamide
CID 51144792
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide
CID 40800144
2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
1-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-3-(3,4-dimethylphenyl)-N-methylpyrazole-4-carboxamide
CID 9227116
[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 25360793
cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 8980258
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N,4-dimethylbenzamide
CID 51230534
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 31984715
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide
CID 93239747
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-difluoro-N-methylbenzamide
CID 51144824
1-benzyl-N,N-dimethyl-3-phenylpyrazole-4-carboxamide
CID 17423011

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide (CID 40818560) is 1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide is COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1OC.
What is the InChIKey of 1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide?
The InChIKey is KLOQRVDPISZPHQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-31(17-22-19-36-25-11-7-8-12-26(25)37-22)29(33)23-18-32(16-20-9-5-4-6-10-20)30-28(23)21-13-14-24(34-2)27(15-21)35-3/h4-15,18,22H,16-17,19H2,1-3H3/t22-/m0/s1.
What are the key properties of 1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide?
1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 40818560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).