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

C28H29ClN6O2 — CID 90169162

IUPAC1-(6-chloro-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)c2cc(Cl)ccc21
InChIInChI=1S/C28H29ClN6O2/c1-4-34-15-14-23(22-16-20(29)11-12-24(22)34)30-28(37)31-27-18(2)26(19-10-13-25(36)33(3)17-19)32-35(27)21-8-6-5-7-9-21/h5-13,16-17,23H,4,14-15H2,1-3H3,(H2,30,31,37)
InChIKeyAFWNOQSNNFTHQL-UHFFFAOYSA-N
MW517.03 g/mol
LogP5.29
Rot. Bonds5

About 1-(6-chloro-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-(6-chloro-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 90169162) has the molecular formula C28H29ClN6O2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 1-(6-chloro-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-(6-chloro-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 CID90169162
Molecular FormulaC28H29ClN6O2
Molecular Weight517.03 g/mol
Exact Mass516.20
IUPAC Name1-(6-chloro-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)c2cc(Cl)ccc21
InChIInChI=1S/C28H29ClN6O2/c1-4-34-15-14-23(22-16-20(29)11-12-24(22)34)30-28(37)31-27-18(2)26(19-10-13-25(36)33(3)17-19)32-35(27)21-8-6-5-7-9-21/h5-13,16-17,23H,4,14-15H2,1-3H3,(H2,30,31,37)
InChIKeyAFWNOQSNNFTHQL-UHFFFAOYSA-N
XLogP5.29
TPSA84.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-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-(6-chloro-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 90169162) is 1-(6-chloro-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-(6-chloro-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-(6-chloro-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)c2cc(Cl)ccc21.
What is the InChIKey of 1-(6-chloro-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 AFWNOQSNNFTHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O2/c1-4-34-15-14-23(22-16-20(29)11-12-24(22)34)30-28(37)31-27-18(2)26(19-10-13-25(36)33(3)17-19)32-35(27)21-8-6-5-7-9-21/h5-13,16-17,23H,4,14-15H2,1-3H3,(H2,30,31,37).
What are the key properties of 1-(6-chloro-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-(6-chloro-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 517.03 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-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 90169162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).