4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide

C12H14N4O3S — CID 5299632

IUPAC4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide
SMILESO=C(CCCn1cc([N+](=O)[O-])cn1)NCc1cccs1
InChIInChI=1S/C12H14N4O3S/c17-12(13-8-11-3-2-6-20-11)4-1-5-15-9-10(7-14-15)16(18)19/h2-3,6-7,9H,1,4-5,8H2,(H,13,17)
InChIKeyHDGMPGGLMWNAFX-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.95
Rot. Bonds7

About 4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide

4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 5299632) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide
PubChem CID5299632
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide
SMILESO=C(CCCn1cc([N+](=O)[O-])cn1)NCc1cccs1
InChIInChI=1S/C12H14N4O3S/c17-12(13-8-11-3-2-6-20-11)4-1-5-15-9-10(7-14-15)16(18)19/h2-3,6-7,9H,1,4-5,8H2,(H,13,17)
InChIKeyHDGMPGGLMWNAFX-UHFFFAOYSA-N
XLogP1.95
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of 4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide (CID 5299632) is 4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for 4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide is O=C(CCCn1cc([N+](=O)[O-])cn1)NCc1cccs1.
What is the InChIKey of 4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is HDGMPGGLMWNAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c17-12(13-8-11-3-2-6-20-11)4-1-5-15-9-10(7-14-15)16(18)19/h2-3,6-7,9H,1,4-5,8H2,(H,13,17).
What are the key properties of 4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide?
4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 294.34 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 5299632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).