7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

C24H22N4O3 — CID 3240939

IUPAC7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1c(C(=O)Nc3ccn(Cc4ccc(C)cc4)n3)noc1-2
InChIInChI=1S/C24H22N4O3/c1-15-3-5-16(6-4-15)14-28-12-11-21(26-28)25-24(29)22-20-9-7-17-13-18(30-2)8-10-19(17)23(20)31-27-22/h3-6,8,10-13H,7,9,14H2,1-2H3,(H,25,26,29)
InChIKeyXPHNVYPJDBMLSD-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.25
Rot. Bonds5

About 7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (PubChem CID 3240939) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
PubChem CID3240939
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1c(C(=O)Nc3ccn(Cc4ccc(C)cc4)n3)noc1-2
InChIInChI=1S/C24H22N4O3/c1-15-3-5-16(6-4-15)14-28-12-11-21(26-28)25-24(29)22-20-9-7-17-13-18(30-2)8-10-19(17)23(20)31-27-22/h3-6,8,10-13H,7,9,14H2,1-2H3,(H,25,26,29)
InChIKeyXPHNVYPJDBMLSD-UHFFFAOYSA-N
XLogP4.25
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The IUPAC name of 7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (CID 3240939) is 7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.
What is the SMILES notation for 7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The canonical SMILES for 7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is COc1ccc2c(c1)CCc1c(C(=O)Nc3ccn(Cc4ccc(C)cc4)n3)noc1-2.
What is the InChIKey of 7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The InChIKey is XPHNVYPJDBMLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-15-3-5-16(6-4-15)14-28-12-11-21(26-28)25-24(29)22-20-9-7-17-13-18(30-2)8-10-19(17)23(20)31-27-22/h3-6,8,10-13H,7,9,14H2,1-2H3,(H,25,26,29).
What are the key properties of 7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is sourced from PubChem (CID 3240939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).