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

C12H14ClN5O2 — CID 154784255

IUPACN-[(4-chloro-2-pyridinyl)methyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(N(C)Cc2cc(Cl)ccn2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN5O2/c1-8-11(18(19)20)12(17(3)15-8)16(2)7-10-6-9(13)4-5-14-10/h4-6H,7H2,1-3H3
InChIKeyZXVXKJXYMXLJHU-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.32
Rot. Bonds4

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

N-[(4-chloro-2-pyridinyl)methyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine (PubChem CID 154784255) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is N-[(4-chloro-2-pyridinyl)methyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-pyridinyl)methyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine
PubChem CID154784255
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC NameN-[(4-chloro-2-pyridinyl)methyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(N(C)Cc2cc(Cl)ccn2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN5O2/c1-8-11(18(19)20)12(17(3)15-8)16(2)7-10-6-9(13)4-5-14-10/h4-6H,7H2,1-3H3
InChIKeyZXVXKJXYMXLJHU-UHFFFAOYSA-N
XLogP2.32
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.32
H-Bond Donors ≤ 50
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-(4-chlorophenyl)-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 134090774
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-methylethane-1,2-diamine
CID 62686664
N,1,3-trimethyl-N-(2-methylpropyl)-4-nitropyrazol-5-amine
CID 133276802
N,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine
CID 60503568
N-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
CID 133423548
N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 125420653
4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine
CID 79245156
1,3-dimethyl-5-[methyl(pyridin-2-ylmethyl)amino]pyrazole-4-carbaldehyde
CID 43565126
5-N,1,3-trimethyl-5-N-(pyridin-2-ylmethyl)pyrazole-4,5-diamine
CID 43564929
N'-[(4-chloro-2-pyridinyl)methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 79255921
N-[(4-bromophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
CID 133424102
N-[(4-chloro-2-pyridinyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 79255497

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-pyridinyl)methyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[(4-chloro-2-pyridinyl)methyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine (CID 154784255) is N-[(4-chloro-2-pyridinyl)methyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[(4-chloro-2-pyridinyl)methyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[(4-chloro-2-pyridinyl)methyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(N(C)Cc2cc(Cl)ccn2)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-2-pyridinyl)methyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine?
The InChIKey is ZXVXKJXYMXLJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2/c1-8-11(18(19)20)12(17(3)15-8)16(2)7-10-6-9(13)4-5-14-10/h4-6H,7H2,1-3H3.
What are the key properties of N-[(4-chloro-2-pyridinyl)methyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine?
N-[(4-chloro-2-pyridinyl)methyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine has a molecular weight of 295.73 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-pyridinyl)methyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 154784255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).