N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

C14H13Cl2N5O4 — CID 4113351

IUPACN-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(C(C)C(=O)NN=Cc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13Cl2N5O4/c1-8(20-7-12(21(23)24)14(19-20)25-2)13(22)18-17-6-9-3-4-10(15)11(16)5-9/h3-8H,1-2H3,(H,18,22)
InChIKeyWKVAMCXOUMATMX-UHFFFAOYSA-N
MW386.20 g/mol
LogP2.82
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 4113351) has the molecular formula C14H13Cl2N5O4 and a molecular weight of 386.20 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
PubChem CID4113351
Molecular FormulaC14H13Cl2N5O4
Molecular Weight386.20 g/mol
Exact Mass385.03
IUPAC NameN-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(C(C)C(=O)NN=Cc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13Cl2N5O4/c1-8(20-7-12(21(23)24)14(19-20)25-2)13(22)18-17-6-9-3-4-10(15)11(16)5-9/h3-8H,1-2H3,(H,18,22)
InChIKeyWKVAMCXOUMATMX-UHFFFAOYSA-N
XLogP2.82
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 841151
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 4150442
(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide
CID 1028331
(2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 28839299
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 171131091
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528260
N-[3-(furan-2-yl)prop-2-enylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 6796110
3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6859512
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
CID 909430
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-methylpropanamide
CID 94833655
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(1-phenylethyl)propanamide
CID 19528180
2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
CID 19528152

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 4113351) is N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is COc1nn(C(C)C(=O)NN=Cc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The InChIKey is WKVAMCXOUMATMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N5O4/c1-8(20-7-12(21(23)24)14(19-20)25-2)13(22)18-17-6-9-3-4-10(15)11(16)5-9/h3-8H,1-2H3,(H,18,22).
What are the key properties of N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 386.20 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4113351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).