N-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine

C18H16ClFN4O3 — CID 171472077

IUPACN-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine
SMILESCOc1ccc(N(c2ccc(F)cc2Cl)c2cc(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClFN4O3/c1-11-8-18(22(2)21-11)23(15-6-4-12(20)9-14(15)19)16-7-5-13(27-3)10-17(16)24(25)26/h4-10H,1-3H3
InChIKeyVDBLKYYDRNMKHW-UHFFFAOYSA-N
MW390.80 g/mol
LogP4.91
Rot. Bonds5

About N-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine

N-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine (PubChem CID 171472077) has the molecular formula C18H16ClFN4O3 and a molecular weight of 390.80 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine
PubChem CID171472077
Molecular FormulaC18H16ClFN4O3
Molecular Weight390.80 g/mol
Exact Mass390.09
IUPAC NameN-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine
SMILESCOc1ccc(N(c2ccc(F)cc2Cl)c2cc(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClFN4O3/c1-11-8-18(22(2)21-11)23(15-6-4-12(20)9-14(15)19)16-7-5-13(27-3)10-17(16)24(25)26/h4-10H,1-3H3
InChIKeyVDBLKYYDRNMKHW-UHFFFAOYSA-N
XLogP4.91
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine (CID 171472077) is N-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine is COc1ccc(N(c2ccc(F)cc2Cl)c2cc(C)nn2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine?
The InChIKey is VDBLKYYDRNMKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O3/c1-11-8-18(22(2)21-11)23(15-6-4-12(20)9-14(15)19)16-7-5-13(27-3)10-17(16)24(25)26/h4-10H,1-3H3.
What are the key properties of N-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine?
N-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine has a molecular weight of 390.80 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine is sourced from PubChem (CID 171472077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).