8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C23H15ClFN5O3 — CID 10226699

IUPAC8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(F)cc2)c2c1COc1ccc(NC(=O)c3cccnc3Cl)cc1-2
InChIInChI=1S/C23H15ClFN5O3/c24-21-15(2-1-9-27-21)23(32)28-13-5-8-18-16(10-13)20-17(11-33-18)19(22(26)31)29-30(20)14-6-3-12(25)4-7-14/h1-10H,11H2,(H2,26,31)(H,28,32)
InChIKeyWHVRDWMVHHNTMU-UHFFFAOYSA-N
MW463.86 g/mol
LogP3.97
Rot. Bonds4

About 8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide

8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 10226699) has the molecular formula C23H15ClFN5O3 and a molecular weight of 463.86 g/mol. Its IUPAC name is 8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID10226699
Molecular FormulaC23H15ClFN5O3
Molecular Weight463.86 g/mol
Exact Mass463.08
IUPAC Name8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(F)cc2)c2c1COc1ccc(NC(=O)c3cccnc3Cl)cc1-2
InChIInChI=1S/C23H15ClFN5O3/c24-21-15(2-1-9-27-21)23(32)28-13-5-8-18-16(10-13)20-17(11-33-18)19(22(26)31)29-30(20)14-6-3-12(25)4-7-14/h1-10H,11H2,(H2,26,31)(H,28,32)
InChIKeyWHVRDWMVHHNTMU-UHFFFAOYSA-N
XLogP3.97
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.86
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 10226699) is 8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide is NC(=O)c1nn(-c2ccc(F)cc2)c2c1COc1ccc(NC(=O)c3cccnc3Cl)cc1-2.
What is the InChIKey of 8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is WHVRDWMVHHNTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN5O3/c24-21-15(2-1-9-27-21)23(32)28-13-5-8-18-16(10-13)20-17(11-33-18)19(22(26)31)29-30(20)14-6-3-12(25)4-7-14/h1-10H,11H2,(H2,26,31)(H,28,32).
What are the key properties of 8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 463.86 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloropyridine-3-carbonyl)amino]-1-(4-fluorophenyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 10226699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).