N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H17N3O4 — CID 25093234

IUPACN-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C19H17N3O4/c1-24-17-8-12(13-9-20-21-10-13)6-7-14(17)22-19(23)18-11-25-15-4-2-3-5-16(15)26-18/h2-10,18H,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyVGRBFVDNFGSMNW-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.86
Rot. Bonds4

About N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 25093234) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID25093234
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C19H17N3O4/c1-24-17-8-12(13-9-20-21-10-13)6-7-14(17)22-19(23)18-11-25-15-4-2-3-5-16(15)26-18/h2-10,18H,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyVGRBFVDNFGSMNW-UHFFFAOYSA-N
XLogP2.86
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(Dimethylamino)ethoxy]-4-(1H-pyrazol-4-YL)phenyl]-2,3-dihydro-1,4-benzodioxin-2-carboxamide
CID 25093235
N-(4-(1H-Pyrazol-4-yl)phenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 25093233
N-(2-(2-(dimethylamino)ethoxy)-4-(1H-pyrazol-4-yl)phenyl)-6-methoxychroman-3-carboxamide
CID 25262260
(3S)-N-(2-(2-(Dimethylamino)ethoxy)-4-(1H-pyrazol-4-yl)phenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
CID 66577033
3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 68563409
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 71655603
N-{2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl}acetamide
CID 25093237
(3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
CID 90668081
1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea
CID 118729138
N-(2-(2-(dimethylamino)ethoxy)-4-(1H-pyrazol-4-yl)phenyl)chroman-3-carboxamide
CID 25154767
N-(4-(1H-pyrazol-4-yl)phenyl)chroman-3-carboxamide
CID 25154768
N-(4-(1H-pyrazol-4-yl)phenyl)-6-methoxychroman-3-carboxamide
CID 42629959

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 25093234) is N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VGRBFVDNFGSMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-24-17-8-12(13-9-20-21-10-13)6-7-14(17)22-19(23)18-11-25-15-4-2-3-5-16(15)26-18/h2-10,18H,11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 25093234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).