4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide

C22H20ClFN6O4 — CID 19336639

IUPAC4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
SMILESCc1c(NC(=O)c2c(NC(=O)c3ccc(COc4ccc(F)cc4Cl)o3)cnn2C)cnn1C
InChIInChI=1S/C22H20ClFN6O4/c1-12-16(9-25-29(12)2)27-22(32)20-17(10-26-30(20)3)28-21(31)19-7-5-14(34-19)11-33-18-6-4-13(24)8-15(18)23/h4-10H,11H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyZOYDRHPBQDBCAK-UHFFFAOYSA-N
MW486.89 g/mol
LogP3.93
Rot. Bonds7

About 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide

4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide (PubChem CID 19336639) has the molecular formula C22H20ClFN6O4 and a molecular weight of 486.89 g/mol. Its IUPAC name is 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
PubChem CID19336639
Molecular FormulaC22H20ClFN6O4
Molecular Weight486.89 g/mol
Exact Mass486.12
IUPAC Name4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
SMILESCc1c(NC(=O)c2c(NC(=O)c3ccc(COc4ccc(F)cc4Cl)o3)cnn2C)cnn1C
InChIInChI=1S/C22H20ClFN6O4/c1-12-16(9-25-29(12)2)27-22(32)20-17(10-26-30(20)3)28-21(31)19-7-5-14(34-19)11-33-18-6-4-13(24)8-15(18)23/h4-10H,11H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyZOYDRHPBQDBCAK-UHFFFAOYSA-N
XLogP3.93
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.89
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(2-chloro-4-nitrophenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)furan-2-carboxamide
CID 19461860
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide
CID 19336643
4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19463637
5-[(2-chloro-4-fluorophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
CID 19453047
5-[(2-chloro-4-fluorophenoxy)methyl]-N-(2-methoxy-5-methylphenyl)furan-2-carboxamide
CID 19452910
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[2-(difluoromethoxy)-5-methylphenyl]furan-2-carboxamide
CID 19453001
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19411905
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19402061
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloropyrazol-1-yl)propyl]furan-2-carboxamide
CID 19330322
4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19406021
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[1-(2-phenylethyl)pyrazol-4-yl]furan-2-carboxamide
CID 95744605
methyl 1-methyl-4-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
CID 19342140

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide (CID 19336639) is 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide is Cc1c(NC(=O)c2c(NC(=O)c3ccc(COc4ccc(F)cc4Cl)o3)cnn2C)cnn1C.
What is the InChIKey of 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide?
The InChIKey is ZOYDRHPBQDBCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O4/c1-12-16(9-25-29(12)2)27-22(32)20-17(10-26-30(20)3)28-21(31)19-7-5-14(34-19)11-33-18-6-4-13(24)8-15(18)23/h4-10H,11H2,1-3H3,(H,27,32)(H,28,31).
What are the key properties of 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide?
4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide has a molecular weight of 486.89 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19336639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).