N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine

C9H9ClN4O2S — CID 54954319

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine
SMILESCC(Nc1cn[nH]c1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C9H9ClN4O2S/c1-5(7-2-3-8(10)17-7)12-6-4-11-13-9(6)14(15)16/h2-5,12H,1H3,(H,11,13)
InChIKeyAGHQQCMIHBLHKC-UHFFFAOYSA-N
MW272.72 g/mol
LogP3.21
Rot. Bonds4

About N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine

N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine (PubChem CID 54954319) has the molecular formula C9H9ClN4O2S and a molecular weight of 272.72 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine
PubChem CID54954319
Molecular FormulaC9H9ClN4O2S
Molecular Weight272.72 g/mol
Exact Mass272.01
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine
SMILESCC(Nc1cn[nH]c1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C9H9ClN4O2S/c1-5(7-2-3-8(10)17-7)12-6-4-11-13-9(6)14(15)16/h2-5,12H,1H3,(H,11,13)
InChIKeyAGHQQCMIHBLHKC-UHFFFAOYSA-N
XLogP3.21
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 53.21
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-nitro-N-(1-pyridin-4-ylethyl)-1H-pyrazol-4-amine
CID 114993640
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline
CID 55068011
N-butan-2-yl-5-nitro-1H-pyrazol-4-amine
CID 82238073
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine
CID 83267989
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61472407
6-N-[1-(5-chlorothiophen-2-yl)ethyl]-1H-indazole-5,6-diamine
CID 107489383
3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid
CID 82768998
2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80804116
N-[1-(5-chlorothiophen-2-yl)ethyl]-1H-indazol-6-amine
CID 43743466
1-(5-chlorothiophen-2-yl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43692517
N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79884200
6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471427

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine (CID 54954319) is N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine is CC(Nc1cn[nH]c1[N+](=O)[O-])c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine?
The InChIKey is AGHQQCMIHBLHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2S/c1-5(7-2-3-8(10)17-7)12-6-4-11-13-9(6)14(15)16/h2-5,12H,1H3,(H,11,13).
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine?
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine has a molecular weight of 272.72 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine is sourced from PubChem (CID 54954319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).