N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline

C12H13N5O4 — CID 112729353

IUPACN-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline
SMILESCn1cc(CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13N5O4/c1-15-8-9(7-14-15)4-5-13-11-3-2-10(16(18)19)6-12(11)17(20)21/h2-3,6-8,13H,4-5H2,1H3
InChIKeyBJNXCQJYQQVLOB-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.89
Rot. Bonds6

About N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline

N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline (PubChem CID 112729353) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline
PubChem CID112729353
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC NameN-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline
SMILESCn1cc(CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13N5O4/c1-15-8-9(7-14-15)4-5-13-11-3-2-10(16(18)19)6-12(11)17(20)21/h2-3,6-8,13H,4-5H2,1H3
InChIKeyBJNXCQJYQQVLOB-UHFFFAOYSA-N
XLogP1.89
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.89
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

4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 78918460
5-bromo-4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 116737254
N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 78885381
[4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133271042
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline
CID 133411766
2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
CID 103828468
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688833
2-[4-[(2,4-dinitroanilino)methyl]pyrazol-1-yl]ethanol
CID 136575248
4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde
CID 83104968
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 43718791

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline?
The IUPAC name of N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline (CID 112729353) is N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline?
The canonical SMILES for N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline is Cn1cc(CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1.
What is the InChIKey of N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline?
The InChIKey is BJNXCQJYQQVLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-15-8-9(7-14-15)4-5-13-11-3-2-10(16(18)19)6-12(11)17(20)21/h2-3,6-8,13H,4-5H2,1H3.
What are the key properties of N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline?
N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline has a molecular weight of 291.27 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline is sourced from PubChem (CID 112729353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).