4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide

C20H20ClFN4O3 — CID 4862778

IUPAC4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide
SMILESCCCNC(=O)c1c(/N=C/c2ccc(COc3ccc(F)cc3Cl)o2)cnn1C
InChIInChI=1S/C20H20ClFN4O3/c1-3-8-23-20(27)19-17(11-25-26(19)2)24-10-14-5-6-15(29-14)12-28-18-7-4-13(22)9-16(18)21/h4-7,9-11H,3,8,12H2,1-2H3,(H,23,27)/b24-10+
InChIKeyDDPUZLBSEMPLSQ-YSURURNPSA-N
MW418.86 g/mol
LogP4.28
Rot. Bonds8

About 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide

4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide (PubChem CID 4862778) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide
PubChem CID4862778
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide
SMILESCCCNC(=O)c1c(/N=C/c2ccc(COc3ccc(F)cc3Cl)o2)cnn1C
InChIInChI=1S/C20H20ClFN4O3/c1-3-8-23-20(27)19-17(11-25-26(19)2)24-10-14-5-6-15(29-14)12-28-18-7-4-13(22)9-16(18)21/h4-7,9-11H,3,8,12H2,1-2H3,(H,23,27)/b24-10+
InChIKeyDDPUZLBSEMPLSQ-YSURURNPSA-N
XLogP4.28
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-4-fluorophenoxy)methyl]-N-hexylfuran-2-carboxamide
CID 19452883
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloropyrazol-1-yl)propyl]furan-2-carboxamide
CID 19330322
4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19336639
3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 4776805
1-methyl-4-[(4-phenylmethoxyphenyl)methylideneamino]-N-propylpyrazole-5-carboxamide
CID 4862946
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 6211547
5-[(2-chloro-4-fluorophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
CID 19453047
(E)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19588842
4-[[4-[(2,4-dichlorophenoxy)methyl]benzoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396247
N-butyl-2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide
CID 26317223
(Z)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 51851586
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19464609

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide?
The IUPAC name of 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide (CID 4862778) is 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide?
The canonical SMILES for 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide is CCCNC(=O)c1c(/N=C/c2ccc(COc3ccc(F)cc3Cl)o2)cnn1C.
What is the InChIKey of 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide?
The InChIKey is DDPUZLBSEMPLSQ-YSURURNPSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-3-8-23-20(27)19-17(11-25-26(19)2)24-10-14-5-6-15(29-14)12-28-18-7-4-13(22)9-16(18)21/h4-7,9-11H,3,8,12H2,1-2H3,(H,23,27)/b24-10+.
What are the key properties of 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide?
4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide has a molecular weight of 418.86 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylideneamino]-1-methyl-N-propylpyrazole-5-carboxamide is sourced from PubChem (CID 4862778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).