N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

C20H17ClFN5O5 — CID 1422988

IUPACN-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCOc1cc(C=NNC(=O)Cn2cc([N+](=O)[O-])cn2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H17ClFN5O5/c1-31-19-7-13(5-6-18(19)32-12-15-16(21)3-2-4-17(15)22)8-23-25-20(28)11-26-10-14(9-24-26)27(29)30/h2-10H,11-12H2,1H3,(H,25,28)
InChIKeyCDBRBNKMVBWBRR-UHFFFAOYSA-N
MW461.84 g/mol
LogP3.32
Rot. Bonds9

About N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 1422988) has the molecular formula C20H17ClFN5O5 and a molecular weight of 461.84 g/mol. Its IUPAC name is N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID1422988
Molecular FormulaC20H17ClFN5O5
Molecular Weight461.84 g/mol
Exact Mass461.09
IUPAC NameN-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCOc1cc(C=NNC(=O)Cn2cc([N+](=O)[O-])cn2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H17ClFN5O5/c1-31-19-7-13(5-6-18(19)32-12-15-16(21)3-2-4-17(15)22)8-23-25-20(28)11-26-10-14(9-24-26)27(29)30/h2-10H,11-12H2,1H3,(H,25,28)
InChIKeyCDBRBNKMVBWBRR-UHFFFAOYSA-N
XLogP3.32
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.84
LogP ≤ 53.32
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-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 3291654
3-(2-chloro-6-fluorophenyl)-N-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrazol-4-yl]prop-2-enamide
CID 3759994
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4054140
N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4074676
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide
CID 4187459
N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4204310
N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4217777
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4394785
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4547736
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide
CID 4590778
N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 4650739
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 4773825

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (CID 1422988) is N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is COc1cc(C=NNC(=O)Cn2cc([N+](=O)[O-])cn2)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is CDBRBNKMVBWBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O5/c1-31-19-7-13(5-6-18(19)32-12-15-16(21)3-2-4-17(15)22)8-23-25-20(28)11-26-10-14(9-24-26)27(29)30/h2-10H,11-12H2,1H3,(H,25,28).
What are the key properties of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 461.84 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 1422988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).