N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

C20H17FN6O3S — CID 19496618

IUPACN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1csc(C(=O)Nc2ccn(Cc3ccccc3F)n2)c1
InChIInChI=1S/C20H17FN6O3S/c1-13-8-19(27(29)30)24-26(13)10-14-9-17(31-12-14)20(28)22-18-6-7-25(23-18)11-15-4-2-3-5-16(15)21/h2-9,12H,10-11H2,1H3,(H,22,23,28)
InChIKeyDKRPLTRRJPQFQK-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.85
Rot. Bonds7

About N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 19496618) has the molecular formula C20H17FN6O3S and a molecular weight of 440.46 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
PubChem CID19496618
Molecular FormulaC20H17FN6O3S
Molecular Weight440.46 g/mol
Exact Mass440.11
IUPAC NameN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1csc(C(=O)Nc2ccn(Cc3ccccc3F)n2)c1
InChIInChI=1S/C20H17FN6O3S/c1-13-8-19(27(29)30)24-26(13)10-14-9-17(31-12-14)20(28)22-18-6-7-25(23-18)11-15-4-2-3-5-16(15)21/h2-9,12H,10-11H2,1H3,(H,22,23,28)
InChIKeyDKRPLTRRJPQFQK-UHFFFAOYSA-N
XLogP3.85
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(2,5-difluorophenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496597
4-[(2,4-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide
CID 19483604
N-(4-ethylphenyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496602
N-(1-methylbenzimidazol-2-yl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496603
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19285433
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 998871
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521270
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19566652
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19285871
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496619
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496642
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496649

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (CID 19496618) is N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is Cc1cc([N+](=O)[O-])nn1Cc1csc(C(=O)Nc2ccn(Cc3ccccc3F)n2)c1.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is DKRPLTRRJPQFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3S/c1-13-8-19(27(29)30)24-26(13)10-14-9-17(31-12-14)20(28)22-18-6-7-25(23-18)11-15-4-2-3-5-16(15)21/h2-9,12H,10-11H2,1H3,(H,22,23,28).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 440.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19496618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).