N-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine

C21H20F2N4O4 — CID 171472071

IUPACN-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine
SMILESC=CCOc1ccc(N(c2c(F)cc(OC)cc2F)c2cc(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20F2N4O4/c1-5-8-31-14-6-7-18(19(12-14)27(28)29)26(20-9-13(2)24-25(20)3)21-16(22)10-15(30-4)11-17(21)23/h5-7,9-12H,1,8H2,2-4H3
InChIKeyIRWBCTGWHVVDJW-UHFFFAOYSA-N
MW430.41 g/mol
LogP4.96
Rot. Bonds8

About N-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine

N-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine (PubChem CID 171472071) has the molecular formula C21H20F2N4O4 and a molecular weight of 430.41 g/mol. Its IUPAC name is N-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine.

Molecular Properties

Compound NameN-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine
PubChem CID171472071
Molecular FormulaC21H20F2N4O4
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC NameN-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine
SMILESC=CCOc1ccc(N(c2c(F)cc(OC)cc2F)c2cc(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20F2N4O4/c1-5-8-31-14-6-7-18(19(12-14)27(28)29)26(20-9-13(2)24-25(20)3)21-16(22)10-15(30-4)11-17(21)23/h5-7,9-12H,1,8H2,2-4H3
InChIKeyIRWBCTGWHVVDJW-UHFFFAOYSA-N
XLogP4.96
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine?
The IUPAC name of N-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine (CID 171472071) is N-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine.
What is the SMILES notation for N-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine?
The canonical SMILES for N-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine is C=CCOc1ccc(N(c2c(F)cc(OC)cc2F)c2cc(C)nn2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine?
The InChIKey is IRWBCTGWHVVDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4/c1-5-8-31-14-6-7-18(19(12-14)27(28)29)26(20-9-13(2)24-25(20)3)21-16(22)10-15(30-4)11-17(21)23/h5-7,9-12H,1,8H2,2-4H3.
What are the key properties of N-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine?
N-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine has a molecular weight of 430.41 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine is sourced from PubChem (CID 171472071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).