3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine

C16H9Cl2F3N4O2 — CID 137443044

IUPAC3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine
SMILESCn1nc(Cl)c(-c2ccc(F)cc2Cl)c1Nc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H9Cl2F3N4O2/c1-24-16(22-14-11(21)5-8(20)6-12(14)25(26)27)13(15(18)23-24)9-3-2-7(19)4-10(9)17/h2-6,22H,1H3
InChIKeyNDGNLPOLGVPJJD-UHFFFAOYSA-N
MW417.17 g/mol
LogP5.46
Rot. Bonds4

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

3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine (PubChem CID 137443044) has the molecular formula C16H9Cl2F3N4O2 and a molecular weight of 417.17 g/mol. Its IUPAC name is 3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine
PubChem CID137443044
Molecular FormulaC16H9Cl2F3N4O2
Molecular Weight417.17 g/mol
Exact Mass416.01
IUPAC Name3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine
SMILESCn1nc(Cl)c(-c2ccc(F)cc2Cl)c1Nc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H9Cl2F3N4O2/c1-24-16(22-14-11(21)5-8(20)6-12(14)25(26)27)13(15(18)23-24)9-3-2-7(19)4-10(9)17/h2-6,22H,1H3
InChIKeyNDGNLPOLGVPJJD-UHFFFAOYSA-N
XLogP5.46
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.17
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine?
The IUPAC name of 3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine (CID 137443044) is 3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine?
The canonical SMILES for 3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine is Cn1nc(Cl)c(-c2ccc(F)cc2Cl)c1Nc1c(F)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine?
The InChIKey is NDGNLPOLGVPJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F3N4O2/c1-24-16(22-14-11(21)5-8(20)6-12(14)25(26)27)13(15(18)23-24)9-3-2-7(19)4-10(9)17/h2-6,22H,1H3.
What are the key properties of 3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine?
3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine has a molecular weight of 417.17 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine is sourced from PubChem (CID 137443044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).