N-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine

C10H9F3N4O2S — CID 75514822

IUPACN-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
SMILESO=[N+]([O-])c1cc(CNc2cnn(CC(F)(F)F)c2)cs1
InChIInChI=1S/C10H9F3N4O2S/c11-10(12,13)6-16-4-8(3-15-16)14-2-7-1-9(17(18)19)20-5-7/h1,3-5,14H,2,6H2
InChIKeyVPDPPCXASQWSBS-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.03
Rot. Bonds5

About N-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine

N-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine (PubChem CID 75514822) has the molecular formula C10H9F3N4O2S and a molecular weight of 306.27 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
PubChem CID75514822
Molecular FormulaC10H9F3N4O2S
Molecular Weight306.27 g/mol
Exact Mass306.04
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
SMILESO=[N+]([O-])c1cc(CNc2cnn(CC(F)(F)F)c2)cs1
InChIInChI=1S/C10H9F3N4O2S/c11-10(12,13)6-16-4-8(3-15-16)14-2-7-1-9(17(18)19)20-5-7/h1,3-5,14H,2,6H2
InChIKeyVPDPPCXASQWSBS-UHFFFAOYSA-N
XLogP3.03
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.03
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

1-(2,2-difluoroethyl)-N-(thiophen-3-ylmethyl)pyrazol-4-amine
CID 115742598
4-methyl-1-(3-nitrothiophen-2-yl)-1H-pyrazole
CID 68787041
1-methyl-N-(thiophen-3-ylmethyl)-1H-pyrazol-4-amine
CID 19626717
1,3-dimethyl-N-(thiophen-3-ylmethyl)pyrazol-4-amine
CID 19626756
1-ethyl-N-[(thiophen-3-yl)methyl]-1H-pyrazol-4-amine
CID 19626782
1-ethyl-3-methyl-N-(thiophen-3-ylmethyl)pyrazol-4-amine
CID 19626821
1-[(thiophen-3-yl)methyl]-1H-pyrazol-4-amine
CID 43646121
1-[2-(diethylamino)ethyl]-N-(thiophen-3-ylmethyl)pyrazol-4-amine
CID 54866678
1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine
CID 54921261
N-[(5-nitrothiophen-3-yl)methyl]-2-pyrazol-1-ylethanamine
CID 54951387
N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 55132988
N-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide
CID 60508353

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine (CID 75514822) is N-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine is O=[N+]([O-])c1cc(CNc2cnn(CC(F)(F)F)c2)cs1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
The InChIKey is VPDPPCXASQWSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2S/c11-10(12,13)6-16-4-8(3-15-16)14-2-7-1-9(17(18)19)20-5-7/h1,3-5,14H,2,6H2.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine?
N-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine has a molecular weight of 306.27 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine is sourced from PubChem (CID 75514822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).