methyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C19H25N3O3 — CID 19615903

IUPACmethyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCn1nccc1C1C(C(=O)OC)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H25N3O3/c1-6-22-13(7-8-20-22)17-15(18(24)25-5)11(2)21-12-9-19(3,4)10-14(23)16(12)17/h7-8,17,21H,6,9-10H2,1-5H3
InChIKeyIGLRLDBMQFBTDQ-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.68
Rot. Bonds3

About methyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 19615903) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is methyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID19615903
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Namemethyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCn1nccc1C1C(C(=O)OC)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H25N3O3/c1-6-22-13(7-8-20-22)17-15(18(24)25-5)11(2)21-12-9-19(3,4)10-14(23)16(12)17/h7-8,17,21H,6,9-10H2,1-5H3
InChIKeyIGLRLDBMQFBTDQ-UHFFFAOYSA-N
XLogP2.68
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 19615903) is methyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCn1nccc1C1C(C(=O)OC)=C(C)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of methyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is IGLRLDBMQFBTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-6-22-13(7-8-20-22)17-15(18(24)25-5)11(2)21-12-9-19(3,4)10-14(23)16(12)17/h7-8,17,21H,6,9-10H2,1-5H3.
What are the key properties of methyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 19615903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).