N-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline

C15H16N4O2 — CID 122148597

IUPACN-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline
SMILESC#CCn1ccc(CN(CC)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C15H16N4O2/c1-3-10-18-11-9-13(16-18)12-17(4-2)14-7-5-6-8-15(14)19(20)21/h1,5-9,11H,4,10,12H2,2H3
InChIKeyPFHHINKNCUDNTK-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.45
Rot. Bonds6

About N-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline

N-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline (PubChem CID 122148597) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound NameN-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline
PubChem CID122148597
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC NameN-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline
SMILESC#CCn1ccc(CN(CC)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C15H16N4O2/c1-3-10-18-11-9-13(16-18)12-17(4-2)14-7-5-6-8-15(14)19(20)21/h1,5-9,11H,4,10,12H2,2H3
InChIKeyPFHHINKNCUDNTK-UHFFFAOYSA-N
XLogP2.45
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133276475
1-(N-ethyl-2-nitroanilino)propan-2-ol
CID 139729863
3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
1-ethyl-3-(2-nitrophenyl)pyrazole
CID 22493260
N,N-bis(methoxymethyl)-2-nitroaniline
CID 142764651
2-nitro-N,N-dioctylaniline
CID 138786720
N,N-diheptyl-2-nitroaniline
CID 139722585
2-(2-nitro-N-propylanilino)ethanol
CID 61426021
N-[(1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 19515238
N-[(1-ethylpyrazol-3-yl)methyl]-N,3-dimethyl-4-nitrobenzamide
CID 19449830
N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133273815
3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661505

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline?
The IUPAC name of N-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline (CID 122148597) is N-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for N-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for N-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline is C#CCn1ccc(CN(CC)c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline?
The InChIKey is PFHHINKNCUDNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-10-18-11-9-13(16-18)12-17(4-2)14-7-5-6-8-15(14)19(20)21/h1,5-9,11H,4,10,12H2,2H3.
What are the key properties of N-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline?
N-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline has a molecular weight of 284.32 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-nitro-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 122148597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).