1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C24H31N3O4 — CID 45028987

IUPAC1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCN(CC)c1ccc(C2=NN(C(C)=O)C(c3cc(OC)c(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C24H31N3O4/c1-7-26(8-2)19-11-9-17(10-12-19)20-15-21(27(25-20)16(3)28)18-13-22(29-4)24(31-6)23(14-18)30-5/h9-14,21H,7-8,15H2,1-6H3
InChIKeyZEQZWVXJKZPDND-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.26
Rot. Bonds8

About 1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 45028987) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID45028987
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCN(CC)c1ccc(C2=NN(C(C)=O)C(c3cc(OC)c(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C24H31N3O4/c1-7-26(8-2)19-11-9-17(10-12-19)20-15-21(27(25-20)16(3)28)18-13-22(29-4)24(31-6)23(14-18)30-5/h9-14,21H,7-8,15H2,1-6H3
InChIKeyZEQZWVXJKZPDND-UHFFFAOYSA-N
XLogP4.26
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 45028987) is 1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CCN(CC)c1ccc(C2=NN(C(C)=O)C(c3cc(OC)c(OC)c(OC)c3)C2)cc1.
What is the InChIKey of 1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is ZEQZWVXJKZPDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-7-26(8-2)19-11-9-17(10-12-19)20-15-21(27(25-20)16(3)28)18-13-22(29-4)24(31-6)23(14-18)30-5/h9-14,21H,7-8,15H2,1-6H3.
What are the key properties of 1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 425.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(diethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 45028987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).