4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine

C18H16ClFN4O3 — CID 137458665

IUPAC4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine
SMILESCOc1ccc(Nc2c(-c3ccc(F)cc3Cl)c(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClFN4O3/c1-10-17(13-6-4-11(20)8-14(13)19)18(23(2)22-10)21-15-7-5-12(27-3)9-16(15)24(25)26/h4-9,21H,1-3H3
InChIKeyRMYGCBNFIUABNV-UHFFFAOYSA-N
MW390.80 g/mol
LogP4.85
Rot. Bonds5

About 4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine

4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine (PubChem CID 137458665) has the molecular formula C18H16ClFN4O3 and a molecular weight of 390.80 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine
PubChem CID137458665
Molecular FormulaC18H16ClFN4O3
Molecular Weight390.80 g/mol
Exact Mass390.09
IUPAC Name4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine
SMILESCOc1ccc(Nc2c(-c3ccc(F)cc3Cl)c(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClFN4O3/c1-10-17(13-6-4-11(20)8-14(13)19)18(23(2)22-10)21-15-7-5-12(27-3)9-16(15)24(25)26/h4-9,21H,1-3H3
InChIKeyRMYGCBNFIUABNV-UHFFFAOYSA-N
XLogP4.85
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 54.85
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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Related Compounds

1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine
CID 137458410
N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine
CID 142521651
N-(2-chloro-4-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine
CID 66612391
3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine
CID 137443044
2-(2-chloro-4-fluoroanilino)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 9099548
N-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine
CID 171472077
5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine
CID 142521577
N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
CID 66612593
3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid
CID 142521662
4-bromo-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480358
4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline
CID 104705481
N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133362693

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine (CID 137458665) is 4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine is COc1ccc(Nc2c(-c3ccc(F)cc3Cl)c(C)nn2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine?
The InChIKey is RMYGCBNFIUABNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O3/c1-10-17(13-6-4-11(20)8-14(13)19)18(23(2)22-10)21-15-7-5-12(27-3)9-16(15)24(25)26/h4-9,21H,1-3H3.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine?
4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine has a molecular weight of 390.80 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine is sourced from PubChem (CID 137458665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).