N-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

C15H17IN4O — CID 143697896

IUPACN-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)CCNC3)nn1CI
InChIInChI=1S/C15H17IN4O/c1-10-6-14(19-20(10)9-16)18-15(21)12-2-3-13-8-17-5-4-11(13)7-12/h2-3,6-7,17H,4-5,8-9H2,1H3,(H,18,19,21)
InChIKeyDFMIXLHJYTZUIJ-UHFFFAOYSA-N
MW396.23 g/mol
LogP2.48
Rot. Bonds3

About N-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

N-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (PubChem CID 143697896) has the molecular formula C15H17IN4O and a molecular weight of 396.23 g/mol. Its IUPAC name is N-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
PubChem CID143697896
Molecular FormulaC15H17IN4O
Molecular Weight396.23 g/mol
Exact Mass396.04
IUPAC NameN-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)CCNC3)nn1CI
InChIInChI=1S/C15H17IN4O/c1-10-6-14(19-20(10)9-16)18-15(21)12-2-3-13-8-17-5-4-11(13)7-12/h2-3,6-7,17H,4-5,8-9H2,1H3,(H,18,19,21)
InChIKeyDFMIXLHJYTZUIJ-UHFFFAOYSA-N
XLogP2.48
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68542738
N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68542148
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 24898379
N-[1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 135209383
N-[1-(pyridin-3-ylmethyl)imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 135209382
N-(1-hydroxy-2-methylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 110489043
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 114387472
2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone
CID 159480061
N-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 110489069
N-piperidin-4-yl-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 110489063
3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid
CID 110489057
N-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 59192332

Frequently Asked Questions

What is the IUPAC name of N-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The IUPAC name of N-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (CID 143697896) is N-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.
What is the SMILES notation for N-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The canonical SMILES for N-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is Cc1cc(NC(=O)c2ccc3c(c2)CCNC3)nn1CI.
What is the InChIKey of N-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The InChIKey is DFMIXLHJYTZUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN4O/c1-10-6-14(19-20(10)9-16)18-15(21)12-2-3-13-8-17-5-4-11(13)7-12/h2-3,6-7,17H,4-5,8-9H2,1H3,(H,18,19,21).
What are the key properties of N-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
N-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide has a molecular weight of 396.23 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is sourced from PubChem (CID 143697896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).