[1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid

C15H17ClN4O4S — CID 122614763

IUPAC[1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid
SMILESCCn1cc(S(=O)(=O)N2CCCc3ccc(NC(=O)O)cc32)c(Cl)n1
InChIInChI=1S/C15H17ClN4O4S/c1-2-19-9-13(14(16)18-19)25(23,24)20-7-3-4-10-5-6-11(8-12(10)20)17-15(21)22/h5-6,8-9,17H,2-4,7H2,1H3,(H,21,22)
InChIKeyQLMZTNWDNBRWFC-UHFFFAOYSA-N
MW384.85 g/mol
LogP2.79
Rot. Bonds4

About [1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid

[1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid (PubChem CID 122614763) has the molecular formula C15H17ClN4O4S and a molecular weight of 384.85 g/mol. Its IUPAC name is [1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid.

Molecular Properties

Compound Name[1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid
PubChem CID122614763
Molecular FormulaC15H17ClN4O4S
Molecular Weight384.85 g/mol
Exact Mass384.07
IUPAC Name[1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid
SMILESCCn1cc(S(=O)(=O)N2CCCc3ccc(NC(=O)O)cc32)c(Cl)n1
InChIInChI=1S/C15H17ClN4O4S/c1-2-19-9-13(14(16)18-19)25(23,24)20-7-3-4-10-5-6-11(8-12(10)20)17-15(21)22/h5-6,8-9,17H,2-4,7H2,1H3,(H,21,22)
InChIKeyQLMZTNWDNBRWFC-UHFFFAOYSA-N
XLogP2.79
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid?
The IUPAC name of [1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid (CID 122614763) is [1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid.
What is the SMILES notation for [1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid?
The canonical SMILES for [1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid is CCn1cc(S(=O)(=O)N2CCCc3ccc(NC(=O)O)cc32)c(Cl)n1.
What is the InChIKey of [1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid?
The InChIKey is QLMZTNWDNBRWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O4S/c1-2-19-9-13(14(16)18-19)25(23,24)20-7-3-4-10-5-6-11(8-12(10)20)17-15(21)22/h5-6,8-9,17H,2-4,7H2,1H3,(H,21,22).
What are the key properties of [1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid?
[1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid has a molecular weight of 384.85 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid is sourced from PubChem (CID 122614763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).