N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine

C18H15ClF2N4O3 — CID 142521651

IUPACN-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine
SMILESCOc1cc(F)c(-c2c(C)nn(C)c2Nc2ccc(Cl)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C18H15ClF2N4O3/c1-9-16(17-12(20)7-11(28-3)8-13(17)21)18(24(2)23-9)22-14-5-4-10(19)6-15(14)25(26)27/h4-8,22H,1-3H3
InChIKeyLJYITVPKZFBWJV-UHFFFAOYSA-N
MW408.79 g/mol
LogP4.99
Rot. Bonds5

About N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine

N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine (PubChem CID 142521651) has the molecular formula C18H15ClF2N4O3 and a molecular weight of 408.79 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine
PubChem CID142521651
Molecular FormulaC18H15ClF2N4O3
Molecular Weight408.79 g/mol
Exact Mass408.08
IUPAC NameN-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine
SMILESCOc1cc(F)c(-c2c(C)nn(C)c2Nc2ccc(Cl)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C18H15ClF2N4O3/c1-9-16(17-12(20)7-11(28-3)8-13(17)21)18(24(2)23-9)22-14-5-4-10(19)6-15(14)25(26)27/h4-8,22H,1-3H3
InChIKeyLJYITVPKZFBWJV-UHFFFAOYSA-N
XLogP4.99
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 54.99
H-Bond Donors ≤ 51
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-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine (CID 142521651) is N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine is COc1cc(F)c(-c2c(C)nn(C)c2Nc2ccc(Cl)cc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine?
The InChIKey is LJYITVPKZFBWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N4O3/c1-9-16(17-12(20)7-11(28-3)8-13(17)21)18(24(2)23-9)22-14-5-4-10(19)6-15(14)25(26)27/h4-8,22H,1-3H3.
What are the key properties of N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine?
N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine has a molecular weight of 408.79 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine is sourced from PubChem (CID 142521651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).