1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea

C28H30N6O2 — CID 90156633

IUPAC1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCCN1CCC(NC(=O)Nc2c(C)c(-c3ccc(=O)n(C)c3)nn2-c2ccccc2)c2ccccc21
InChIInChI=1S/C28H30N6O2/c1-4-33-17-16-23(22-12-8-9-13-24(22)33)29-28(36)30-27-19(2)26(20-14-15-25(35)32(3)18-20)31-34(27)21-10-6-5-7-11-21/h5-15,18,23H,4,16-17H2,1-3H3,(H2,29,30,36)
InChIKeyJUSGTGZMKFQZFF-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.64
Rot. Bonds5

About 1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea

1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea (PubChem CID 90156633) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
PubChem CID90156633
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCCN1CCC(NC(=O)Nc2c(C)c(-c3ccc(=O)n(C)c3)nn2-c2ccccc2)c2ccccc21
InChIInChI=1S/C28H30N6O2/c1-4-33-17-16-23(22-12-8-9-13-24(22)33)29-28(36)30-27-19(2)26(20-14-15-25(35)32(3)18-20)31-34(27)21-10-6-5-7-11-21/h5-15,18,23H,4,16-17H2,1-3H3,(H2,29,30,36)
InChIKeyJUSGTGZMKFQZFF-UHFFFAOYSA-N
XLogP4.64
TPSA84.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea (CID 90156633) is 1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea is CCN1CCC(NC(=O)Nc2c(C)c(-c3ccc(=O)n(C)c3)nn2-c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is JUSGTGZMKFQZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-4-33-17-16-23(22-12-8-9-13-24(22)33)29-28(36)30-27-19(2)26(20-14-15-25(35)32(3)18-20)31-34(27)21-10-6-5-7-11-21/h5-15,18,23H,4,16-17H2,1-3H3,(H2,29,30,36).
What are the key properties of 1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 482.59 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3,4-dihydro-2H-quinolin-4-yl)-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 90156633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).