N-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide

C8H12IN3O — CID 114504025

IUPACN-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NCCCI
InChIInChI=1S/C8H12IN3O/c1-6-7(5-11-12-6)8(13)10-4-2-3-9/h5H,2-4H2,1H3,(H,10,13)(H,11,12)
InChIKeyUFCRGVKGJDGAEK-UHFFFAOYSA-N
MW293.11 g/mol
LogP1.27
Rot. Bonds4

About N-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide

N-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 114504025) has the molecular formula C8H12IN3O and a molecular weight of 293.11 g/mol. Its IUPAC name is N-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID114504025
Molecular FormulaC8H12IN3O
Molecular Weight293.11 g/mol
Exact Mass293.00
IUPAC NameN-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NCCCI
InChIInChI=1S/C8H12IN3O/c1-6-7(5-11-12-6)8(13)10-4-2-3-9/h5H,2-4H2,1H3,(H,10,13)(H,11,12)
InChIKeyUFCRGVKGJDGAEK-UHFFFAOYSA-N
XLogP1.27
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxypentyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 107318827
N-(4-hydroxypentyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 107300381
N-(4-amino-4-hydroxyiminobutyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 77037575
5-methyl-N-[3-(methylamino)-3-oxopropyl]-1H-pyrazole-4-carboxamide
CID 62307907
N-[3-(cyclopropylmethoxy)propyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 47078276
N-(3-imidazol-1-ylpropyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 63998273
2-[2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]ethoxy]acetic acid
CID 79457991
N-(2,2-difluoroethyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 79080022
N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 65110977
2-hydroxy-2-methyl-3-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid
CID 66174183
N-[2-(cyclopenten-1-yl)ethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 103842248
N-(2-amino-2-hydroxyiminoethyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 77042461

Frequently Asked Questions

What is the IUPAC name of N-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide (CID 114504025) is N-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)NCCCI.
What is the InChIKey of N-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is UFCRGVKGJDGAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O/c1-6-7(5-11-12-6)8(13)10-4-2-3-9/h5H,2-4H2,1H3,(H,10,13)(H,11,12).
What are the key properties of N-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide?
N-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 293.11 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 114504025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).