1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine

C11H13ClN4O3 — CID 170865082

IUPAC1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine
SMILESCC(N)Cc1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C11H13ClN4O3/c1-7(13)4-8-2-3-9(19-8)5-15-6-10(12)11(14-15)16(17)18/h2-3,6-7H,4-5,13H2,1H3
InChIKeyBIOGSOOMGFXWJL-UHFFFAOYSA-N
MW284.70 g/mol
LogP1.98
Rot. Bonds5

About 1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine

1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine (PubChem CID 170865082) has the molecular formula C11H13ClN4O3 and a molecular weight of 284.70 g/mol. Its IUPAC name is 1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine.

Molecular Properties

Compound Name1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine
PubChem CID170865082
Molecular FormulaC11H13ClN4O3
Molecular Weight284.70 g/mol
Exact Mass284.07
IUPAC Name1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine
SMILESCC(N)Cc1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C11H13ClN4O3/c1-7(13)4-8-2-3-9(19-8)5-15-6-10(12)11(14-15)16(17)18/h2-3,6-7H,4-5,13H2,1H3
InChIKeyBIOGSOOMGFXWJL-UHFFFAOYSA-N
XLogP1.98
TPSA100.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.98
H-Bond Donors ≤ 51
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

4-[3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propyl]morpholine
CID 170871258
2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile
CID 4767361
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
CID 19554940
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
CID 82930504
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate
CID 170885327
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568796
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566791
3-chloro-6-[(4-chloro-3-nitropyrazol-1-yl)methyl]pyridazine
CID 104513974
4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine?
The IUPAC name of 1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine (CID 170865082) is 1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine.
What is the SMILES notation for 1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine?
The canonical SMILES for 1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine is CC(N)Cc1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)o1.
What is the InChIKey of 1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine?
The InChIKey is BIOGSOOMGFXWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O3/c1-7(13)4-8-2-3-9(19-8)5-15-6-10(12)11(14-15)16(17)18/h2-3,6-7H,4-5,13H2,1H3.
What are the key properties of 1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine?
1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine has a molecular weight of 284.70 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine is sourced from PubChem (CID 170865082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).