6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one

C17H14ClN3O3 — CID 171911178

IUPAC6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2cc(Cl)ccc2oc1=O)N1CCC(c2ccn[nH]2)C1
InChIInChI=1S/C17H14ClN3O3/c18-12-1-2-15-11(7-12)8-13(17(23)24-15)16(22)21-6-4-10(9-21)14-3-5-19-20-14/h1-3,5,7-8,10H,4,6,9H2,(H,19,20)
InChIKeyWOKQTLBFWMXIMS-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.80
Rot. Bonds2

About 6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one

6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one (PubChem CID 171911178) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is 6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one
PubChem CID171911178
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2cc(Cl)ccc2oc1=O)N1CCC(c2ccn[nH]2)C1
InChIInChI=1S/C17H14ClN3O3/c18-12-1-2-15-11(7-12)8-13(17(23)24-15)16(22)21-6-4-10(9-21)14-3-5-19-20-14/h1-3,5,7-8,10H,4,6,9H2,(H,19,20)
InChIKeyWOKQTLBFWMXIMS-UHFFFAOYSA-N
XLogP2.80
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methyl-1-benzofuran-5-yl)-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124969462
1-(6-chloro-2-oxochromene-3-carbonyl)piperidine-3-carboxamide
CID 171387841
[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 155506098
(4-amino-2-chlorophenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 61109383
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95841606
6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one
CID 171389637
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 71939783
2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 146106122
(2-chloro-5-fluoro-3-pyridinyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 103892263
2H-benzotriazol-5-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125001721
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 124971246
3-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-2-one
CID 95596933

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one?
The IUPAC name of 6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one (CID 171911178) is 6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one is O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCC(c2ccn[nH]2)C1.
What is the InChIKey of 6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one?
The InChIKey is WOKQTLBFWMXIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-12-1-2-15-11(7-12)8-13(17(23)24-15)16(22)21-6-4-10(9-21)14-3-5-19-20-14/h1-3,5,7-8,10H,4,6,9H2,(H,19,20).
What are the key properties of 6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one?
6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one has a molecular weight of 343.77 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 171911178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).