5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine

C17H14ClF2N5O3 — CID 142521577

IUPAC5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine
SMILESCOc1cc(F)c(-c2c(C)nn(C)c2Nc2ncc(Cl)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C17H14ClF2N5O3/c1-8-14(15-11(19)5-10(28-3)6-12(15)20)17(24(2)23-8)22-16-13(25(26)27)4-9(18)7-21-16/h4-7H,1-3H3,(H,21,22)
InChIKeyPNJAUFRKMVWHJX-UHFFFAOYSA-N
MW409.78 g/mol
LogP4.38
Rot. Bonds5

About 5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine

5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine (PubChem CID 142521577) has the molecular formula C17H14ClF2N5O3 and a molecular weight of 409.78 g/mol. Its IUPAC name is 5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine
PubChem CID142521577
Molecular FormulaC17H14ClF2N5O3
Molecular Weight409.78 g/mol
Exact Mass409.08
IUPAC Name5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine
SMILESCOc1cc(F)c(-c2c(C)nn(C)c2Nc2ncc(Cl)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C17H14ClF2N5O3/c1-8-14(15-11(19)5-10(28-3)6-12(15)20)17(24(2)23-8)22-16-13(25(26)27)4-9(18)7-21-16/h4-7H,1-3H3,(H,21,22)
InChIKeyPNJAUFRKMVWHJX-UHFFFAOYSA-N
XLogP4.38
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(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
N-(2-chloro-4-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine
CID 66612391
3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine
CID 137458325
4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine
CID 137458665
4-(2,6-difluoro-4-methoxyphenyl)-1,3,5-trimethylpyrazole
CID 142521622
N-(3-fluoro-5-methoxyphenyl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133362693
5-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitropyridin-2-amine
CID 103908163
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 133445726
5-chloro-2-methoxy-3-nitropyridine chloride
CID 164593887
4-[(5-chloro-3-nitro-2-pyridinyl)amino]phenol
CID 70584439
N-(5-chloro-3-nitro-2-pyridinyl)-1,3-thiazol-5-amine
CID 110176124

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine?
The IUPAC name of 5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine (CID 142521577) is 5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine is COc1cc(F)c(-c2c(C)nn(C)c2Nc2ncc(Cl)cc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of 5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine?
The InChIKey is PNJAUFRKMVWHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N5O3/c1-8-14(15-11(19)5-10(28-3)6-12(15)20)17(24(2)23-8)22-16-13(25(26)27)4-9(18)7-21-16/h4-7H,1-3H3,(H,21,22).
What are the key properties of 5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine?
5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine has a molecular weight of 409.78 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-3-nitropyridin-2-amine is sourced from PubChem (CID 142521577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).