N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C11H12ClN5O2 — CID 125420653

IUPACN-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCc2ccnc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN5O2/c1-7-10(17(18)19)11(16(2)15-7)14-6-8-3-4-13-9(12)5-8/h3-5,14H,6H2,1-2H3
InChIKeyDTVYSFIJXXIWCH-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.30
Rot. Bonds4

About N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 125420653) has the molecular formula C11H12ClN5O2 and a molecular weight of 281.70 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID125420653
Molecular FormulaC11H12ClN5O2
Molecular Weight281.70 g/mol
Exact Mass281.07
IUPAC NameN-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCc2ccnc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN5O2/c1-7-10(17(18)19)11(16(2)15-7)14-6-8-3-4-13-9(12)5-8/h3-5,14H,6H2,1-2H3
InChIKeyDTVYSFIJXXIWCH-UHFFFAOYSA-N
XLogP2.30
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
1,3-dimethyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 60965735
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
CID 61283486
5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid
CID 81088148
1-ethyl-N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitropyrazol-5-amine
CID 66011438
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341
1,3-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-5-amine
CID 63280496
1,3-dimethyl-4-nitro-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
CID 106832693
4-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-N,N-dimethylpyridin-2-amine
CID 133440965
N-[(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 126827692
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133472023

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 125420653) is N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NCc2ccnc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is DTVYSFIJXXIWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2/c1-7-10(17(18)19)11(16(2)15-7)14-6-8-3-4-13-9(12)5-8/h3-5,14H,6H2,1-2H3.
What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 281.70 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 125420653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).