N-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine

C19H13ClN6O3 — CID 54532589

IUPACN-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=NNc2cccnc2)o1
InChIInChI=1S/C19H13ClN6O3/c20-14-3-5-16(6-4-14)25-12-13(10-22-23-15-2-1-9-21-11-15)19(24-25)17-7-8-18(29-17)26(27)28/h1-12,23H
InChIKeyYXOCNGACRJBXTD-UHFFFAOYSA-N
MW408.81 g/mol
LogP4.53
Rot. Bonds6

About N-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine

N-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine (PubChem CID 54532589) has the molecular formula C19H13ClN6O3 and a molecular weight of 408.81 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine
PubChem CID54532589
Molecular FormulaC19H13ClN6O3
Molecular Weight408.81 g/mol
Exact Mass408.07
IUPAC NameN-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=NNc2cccnc2)o1
InChIInChI=1S/C19H13ClN6O3/c20-14-3-5-16(6-4-14)25-12-13(10-22-23-15-2-1-9-21-11-15)19(24-25)17-7-8-18(29-17)26(27)28/h1-12,23H
InChIKeyYXOCNGACRJBXTD-UHFFFAOYSA-N
XLogP4.53
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine
CID 54116417
ethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
CID 54432090
ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
CID 54142752
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]pyridin-3-amine
CID 50889286
N-[[1-benzyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylidene]hydroxylamine
CID 54076559
4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline
CID 3493540
N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 3601951
2,5-dichloro-N-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]benzamide
CID 2127687
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-pyridin-3-ylacetamide
CID 26422896
ethyl N-[[1-ethyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
CID 54485397
4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 171349842
1-phenyl-N-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-3-pyridin-3-ylpyrazole-4-carboxamide
CID 2319199

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine?
The IUPAC name of N-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine (CID 54532589) is N-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine.
What is the SMILES notation for N-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine?
The canonical SMILES for N-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine is O=[N+]([O-])c1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=NNc2cccnc2)o1.
What is the InChIKey of N-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine?
The InChIKey is YXOCNGACRJBXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6O3/c20-14-3-5-16(6-4-14)25-12-13(10-22-23-15-2-1-9-21-11-15)19(24-25)17-7-8-18(29-17)26(27)28/h1-12,23H.
What are the key properties of N-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine?
N-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine has a molecular weight of 408.81 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine is sourced from PubChem (CID 54532589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).