N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide

C19H20N4O3S — CID 55970280

IUPACN,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide
SMILESCc1sc(C(=O)N(C)CCCc2cc(-c3ccccc3)n[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3S/c1-13-17(23(25)26)12-18(27-13)19(24)22(2)10-6-9-15-11-16(21-20-15)14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,20,21)
InChIKeyTWIAHIOTHPVFJN-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.06
Rot. Bonds7

About N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide

N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide (PubChem CID 55970280) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide
PubChem CID55970280
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide
SMILESCc1sc(C(=O)N(C)CCCc2cc(-c3ccccc3)n[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3S/c1-13-17(23(25)26)12-18(27-13)19(24)22(2)10-6-9-15-11-16(21-20-15)14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,20,21)
InChIKeyTWIAHIOTHPVFJN-UHFFFAOYSA-N
XLogP4.06
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide?
The IUPAC name of N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide (CID 55970280) is N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide.
What is the SMILES notation for N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide?
The canonical SMILES for N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide is Cc1sc(C(=O)N(C)CCCc2cc(-c3ccccc3)n[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide?
The InChIKey is TWIAHIOTHPVFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-13-17(23(25)26)12-18(27-13)19(24)22(2)10-6-9-15-11-16(21-20-15)14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,20,21).
What are the key properties of N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide?
N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 55970280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).