4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide

C18H18N4O3S — CID 19494898

IUPAC4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cc(Cn3cc([N+](=O)[O-])cn3)cs2)cc1
InChIInChI=1S/C18H18N4O3S/c1-12(2)14-3-5-15(6-4-14)20-18(23)17-7-13(11-26-17)9-21-10-16(8-19-21)22(24)25/h3-8,10-12H,9H2,1-2H3,(H,20,23)
InChIKeyAGUQPTZFWRWTRM-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.28
Rot. Bonds6

About 4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide

4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide (PubChem CID 19494898) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide
PubChem CID19494898
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cc(Cn3cc([N+](=O)[O-])cn3)cs2)cc1
InChIInChI=1S/C18H18N4O3S/c1-12(2)14-3-5-15(6-4-14)20-18(23)17-7-13(11-26-17)9-21-10-16(8-19-21)22(24)25/h3-8,10-12H,9H2,1-2H3,(H,20,23)
InChIKeyAGUQPTZFWRWTRM-UHFFFAOYSA-N
XLogP4.28
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.28
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

N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494949
4-[(4-nitropyrazol-1-yl)methyl]-N-(2,3,4,5,6-pentafluorophenyl)thiophene-2-carboxamide
CID 19494908
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494878
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494890
4-[(4-nitropyrazol-1-yl)methyl]-N-(1-propylbenzimidazol-2-yl)thiophene-2-carboxamide
CID 19494936
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494971
4-[(4-chloropyrazol-1-yl)methyl]-N-(3,5-dichlorophenyl)thiophene-2-carboxamide
CID 19490676
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494953
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494517
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494574
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494537
2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562392

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide?
The IUPAC name of 4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide (CID 19494898) is 4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide is CC(C)c1ccc(NC(=O)c2cc(Cn3cc([N+](=O)[O-])cn3)cs2)cc1.
What is the InChIKey of 4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide?
The InChIKey is AGUQPTZFWRWTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-12(2)14-3-5-15(6-4-14)20-18(23)17-7-13(11-26-17)9-21-10-16(8-19-21)22(24)25/h3-8,10-12H,9H2,1-2H3,(H,20,23).
What are the key properties of 4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide?
4-[(4-nitropyrazol-1-yl)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 4.28, 6 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)methyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 19494898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).