5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine

C13H16ClN5O3 — CID 133445726

IUPAC5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
SMILESCCc1nn(C)c(OC)c1CNc1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN5O3/c1-4-10-9(13(22-3)18(2)17-10)7-16-12-11(19(20)21)5-8(14)6-15-12/h5-6H,4,7H2,1-3H3,(H,15,16)
InChIKeyLCKRTMHIGXXVAC-UHFFFAOYSA-N
MW325.76 g/mol
LogP2.56
Rot. Bonds6

About 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine

5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine (PubChem CID 133445726) has the molecular formula C13H16ClN5O3 and a molecular weight of 325.76 g/mol. Its IUPAC name is 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
PubChem CID133445726
Molecular FormulaC13H16ClN5O3
Molecular Weight325.76 g/mol
Exact Mass325.09
IUPAC Name5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
SMILESCCc1nn(C)c(OC)c1CNc1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN5O3/c1-4-10-9(13(22-3)18(2)17-10)7-16-12-11(19(20)21)5-8(14)6-15-12/h5-6H,4,7H2,1-3H3,(H,15,16)
InChIKeyLCKRTMHIGXXVAC-UHFFFAOYSA-N
XLogP2.56
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.56
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-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline
CID 133445731
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133445591
3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 122159788
5-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 103292790
[3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol
CID 133438795
3-ethyl-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133445796
5-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitropyridin-2-amine
CID 103908163
N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-fluoro-4-nitroaniline
CID 133445757
2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133445565
4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 133445835
5-chloro-N-(2-methylbutan-2-yl)-3-nitropyridin-2-amine
CID 115746996
5-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridin-2-amine
CID 104576952

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine (CID 133445726) is 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine is CCc1nn(C)c(OC)c1CNc1ncc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine?
The InChIKey is LCKRTMHIGXXVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O3/c1-4-10-9(13(22-3)18(2)17-10)7-16-12-11(19(20)21)5-8(14)6-15-12/h5-6H,4,7H2,1-3H3,(H,15,16).
What are the key properties of 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine?
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine has a molecular weight of 325.76 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 133445726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).