N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide

C13H16IN3OS — CID 78949506

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)c2csc(I)c2)n1
InChIInChI=1S/C13H16IN3OS/c1-9-6-10(2)17(16-9)5-3-4-15-13(18)11-7-12(14)19-8-11/h6-8H,3-5H2,1-2H3,(H,15,18)
InChIKeyBZHYJHDCALXMJA-UHFFFAOYSA-N
MW389.26 g/mol
LogP2.99
Rot. Bonds5

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide (PubChem CID 78949506) has the molecular formula C13H16IN3OS and a molecular weight of 389.26 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide
PubChem CID78949506
Molecular FormulaC13H16IN3OS
Molecular Weight389.26 g/mol
Exact Mass389.01
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide
SMILESCc1cc(C)n(CCCNC(=O)c2csc(I)c2)n1
InChIInChI=1S/C13H16IN3OS/c1-9-6-10(2)17(16-9)5-3-4-15-13(18)11-7-12(14)19-8-11/h6-8H,3-5H2,1-2H3,(H,15,18)
InChIKeyBZHYJHDCALXMJA-UHFFFAOYSA-N
XLogP2.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyridine-3-carboxamide
CID 30954654
3,4-dichloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 30954663
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262015
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide
CID 19293707
3-(chloromethyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 43470690
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyridazine-4-carboxamide
CID 77095486
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 114539271
3-amino-5-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 114536108
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-hydroxybenzamide
CID 103830443
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide
CID 30881756
2-amino-6-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyridine-4-carboxamide
CID 115599440

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide (CID 78949506) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide is Cc1cc(C)n(CCCNC(=O)c2csc(I)c2)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide?
The InChIKey is BZHYJHDCALXMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3OS/c1-9-6-10(2)17(16-9)5-3-4-15-13(18)11-7-12(14)19-8-11/h6-8H,3-5H2,1-2H3,(H,15,18).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide has a molecular weight of 389.26 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 78949506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).