N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine

C12H13FN4O3 — CID 133362693

IUPACN-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCOc1cc(F)cc(Nc2c([N+](=O)[O-])c(C)nn2C)c1
InChIInChI=1S/C12H13FN4O3/c1-7-11(17(18)19)12(16(2)15-7)14-9-4-8(13)5-10(6-9)20-3/h4-6,14H,1-3H3
InChIKeyMNVQLRQQEIAXLD-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.53
Rot. Bonds4

About N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine

N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 133362693) has the molecular formula C12H13FN4O3 and a molecular weight of 280.26 g/mol. Its IUPAC name is N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID133362693
Molecular FormulaC12H13FN4O3
Molecular Weight280.26 g/mol
Exact Mass280.10
IUPAC NameN-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCOc1cc(F)cc(Nc2c([N+](=O)[O-])c(C)nn2C)c1
InChIInChI=1S/C12H13FN4O3/c1-7-11(17(18)19)12(16(2)15-7)14-9-4-8(13)5-10(6-9)20-3/h4-6,14H,1-3H3
InChIKeyMNVQLRQQEIAXLD-UHFFFAOYSA-N
XLogP2.53
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.53
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

N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline
CID 80752662
1,3-dimethyl-4-nitro-N-pyrrol-1-ylpyrazol-5-amine
CID 79107523
(1,3-dimethyl-4-nitropyrazol-5-yl)hydrazine
CID 3537257
N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine
CID 142521651
N-(4-bromo-2-fluoro-6-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine
CID 137458710
(2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 94664973
4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine
CID 137458665
1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine
CID 134589554
5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine
CID 142521577
4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol
CID 21085902
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133277887
N-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133353607

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine (CID 133362693) is N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine is COc1cc(F)cc(Nc2c([N+](=O)[O-])c(C)nn2C)c1.
What is the InChIKey of N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is MNVQLRQQEIAXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O3/c1-7-11(17(18)19)12(16(2)15-7)14-9-4-8(13)5-10(6-9)20-3/h4-6,14H,1-3H3.
What are the key properties of N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 280.26 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133362693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).