ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate

C20H22N4O4 — CID 108746956

IUPACethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate
SMILESCCCCOC(=O)Nc1c(C(=O)OCC)cnn1-c1ccc2ccccc2n1
InChIInChI=1S/C20H22N4O4/c1-3-5-12-28-20(26)23-18-15(19(25)27-4-2)13-21-24(18)17-11-10-14-8-6-7-9-16(14)22-17/h6-11,13H,3-5,12H2,1-2H3,(H,23,26)
InChIKeyDHNUDGKHRGLTNP-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.95
Rot. Bonds7

About ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate

ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate (PubChem CID 108746956) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate
PubChem CID108746956
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Nameethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate
SMILESCCCCOC(=O)Nc1c(C(=O)OCC)cnn1-c1ccc2ccccc2n1
InChIInChI=1S/C20H22N4O4/c1-3-5-12-28-20(26)23-18-15(19(25)27-4-2)13-21-24(18)17-11-10-14-8-6-7-9-16(14)22-17/h6-11,13H,3-5,12H2,1-2H3,(H,23,26)
InChIKeyDHNUDGKHRGLTNP-UHFFFAOYSA-N
XLogP3.95
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]benzoate
CID 108788917
ethyl 5-[(5-oxo-5-phenylpentanoyl)amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108746971
ethyl 5-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108746974
ethyl N-(4-cyano-1-quinolin-2-ylpyrazol-5-yl)carbamate
CID 108747257
ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108769131
ethyl 5-(methoxycarbonylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747535
ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108769140
ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108769134
methyl 5-ethyl-1-quinolin-2-ylpyrazole-4-carboxylate
CID 18384988
butyl N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]carbamate
CID 108746083
ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108778941
ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747531

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate (CID 108746956) is ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate is CCCCOC(=O)Nc1c(C(=O)OCC)cnn1-c1ccc2ccccc2n1.
What is the InChIKey of ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate?
The InChIKey is DHNUDGKHRGLTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-3-5-12-28-20(26)23-18-15(19(25)27-4-2)13-21-24(18)17-11-10-14-8-6-7-9-16(14)22-17/h6-11,13H,3-5,12H2,1-2H3,(H,23,26).
What are the key properties of ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate?
ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 108746956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).