N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide

C27H25N3O4 — CID 40800144

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N(C)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C27H25N3O4/c1-29(16-20-18-33-24-14-8-9-15-25(24)34-20)27(31)22-17-30(19-10-4-3-5-11-19)28-26(22)21-12-6-7-13-23(21)32-2/h3-15,17,20H,16,18H2,1-2H3/t20-/m1/s1
InChIKeyUCKWUXHUBJWOSL-HXUWFJFHSA-N
MW455.51 g/mol
LogP4.46
Rot. Bonds6

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 40800144) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID40800144
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N(C)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C27H25N3O4/c1-29(16-20-18-33-24-14-8-9-15-25(24)34-20)27(31)22-17-30(19-10-4-3-5-11-19)28-26(22)21-12-6-7-13-23(21)32-2/h3-15,17,20H,16,18H2,1-2H3/t20-/m1/s1
InChIKeyUCKWUXHUBJWOSL-HXUWFJFHSA-N
XLogP4.46
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methylbenzamide
CID 51144792
3-(2-methoxyphenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 31646408
3-(2,4-dimethoxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 56503666
1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide
CID 40818560
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 26004045
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N,4-dimethylbenzamide
CID 51230534
N-(3-hydroxypropyl)-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 78796345
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134437
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
CID 17450157
3-(2,5-dimethoxyphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 17428753
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55613160

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide (CID 40800144) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide is COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N(C)C[C@@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is UCKWUXHUBJWOSL-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-29(16-20-18-33-24-14-8-9-15-25(24)34-20)27(31)22-17-30(19-10-4-3-5-11-19)28-26(22)21-12-6-7-13-23(21)32-2/h3-15,17,20H,16,18H2,1-2H3/t20-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 40800144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).