N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

C22H17ClFN7O3 — CID 5434372

IUPACN-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N/N=C\c1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C22H17ClFN7O3/c23-19-7-4-8-20(24)18(19)13-30-11-16(22(28-30)15-5-2-1-3-6-15)9-25-27-21(32)14-29-12-17(10-26-29)31(33)34/h1-12H,13-14H2,(H,27,32)/b25-9-
InChIKeyMYSUJFBBHDRHSX-MWYAZZEHSA-N
MW481.88 g/mol
LogP3.65
Rot. Bonds8

About N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 5434372) has the molecular formula C22H17ClFN7O3 and a molecular weight of 481.88 g/mol. Its IUPAC name is N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID5434372
Molecular FormulaC22H17ClFN7O3
Molecular Weight481.88 g/mol
Exact Mass481.11
IUPAC NameN-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N/N=C\c1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C22H17ClFN7O3/c23-19-7-4-8-20(24)18(19)13-30-11-16(22(28-30)15-5-2-1-3-6-15)9-25-27-21(32)14-29-12-17(10-26-29)31(33)34/h1-12H,13-14H2,(H,27,32)/b25-9-
InChIKeyMYSUJFBBHDRHSX-MWYAZZEHSA-N
XLogP3.65
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.88
LogP ≤ 53.65
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-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 3572062
N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 6873601
N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 19578405
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515995
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 135688321
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 19660269
N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 19659756
N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3449801
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555640
[3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 19660229
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19393738
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 9316822

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (CID 5434372) is N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)N/N=C\c1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1.
What is the InChIKey of N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is MYSUJFBBHDRHSX-MWYAZZEHSA-N. The full InChI is InChI=1S/C22H17ClFN7O3/c23-19-7-4-8-20(24)18(19)13-30-11-16(22(28-30)15-5-2-1-3-6-15)9-25-27-21(32)14-29-12-17(10-26-29)31(33)34/h1-12H,13-14H2,(H,27,32)/b25-9-.
What are the key properties of N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 481.88 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 5434372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).