2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline

C18H16ClN3O3S — CID 992005

IUPAC2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline
SMILESCc1ccc2cc([C@H]3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc2c1
InChIInChI=1S/C18H16ClN3O3S/c1-11-5-6-12-9-13(18(19)20-14(12)8-11)16-10-15(17-4-3-7-25-17)21-22(16)26(2,23)24/h3-9,16H,10H2,1-2H3/t16-/m1/s1
InChIKeyZWNMTGDJVLSHBG-MRXNPFEDSA-N
MW389.86 g/mol
LogP3.90
Rot. Bonds3

About 2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline

2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline (PubChem CID 992005) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline.

Molecular Properties

Compound Name2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline
PubChem CID992005
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline
SMILESCc1ccc2cc([C@H]3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc2c1
InChIInChI=1S/C18H16ClN3O3S/c1-11-5-6-12-9-13(18(19)20-14(12)8-11)16-10-15(17-4-3-7-25-17)21-22(16)26(2,23)24/h3-9,16H,10H2,1-2H3/t16-/m1/s1
InChIKeyZWNMTGDJVLSHBG-MRXNPFEDSA-N
XLogP3.90
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 7232636
(3R)-3-(3,4-dichlorophenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 99801488
2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline
CID 23800421
(3S)-3-(3-chlorophenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 95975634
2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline
CID 3721495
[3-(2-chloro-7-methylquinolin-3-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 23797248
(3R)-5-(furan-2-yl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 846221
2-chloro-6,7-dimethoxy-3-[(3S)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 992000
3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline
CID 51967938
2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 99796423
1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 47017228
2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 41094763

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline?
The IUPAC name of 2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline (CID 992005) is 2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline.
What is the SMILES notation for 2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline?
The canonical SMILES for 2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline is Cc1ccc2cc([C@H]3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc2c1.
What is the InChIKey of 2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline?
The InChIKey is ZWNMTGDJVLSHBG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-11-5-6-12-9-13(18(19)20-14(12)8-11)16-10-15(17-4-3-7-25-17)21-22(16)26(2,23)24/h3-9,16H,10H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline?
2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline has a molecular weight of 389.86 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline is sourced from PubChem (CID 992005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).