N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide

C16H14IN5O — CID 126735923

IUPACN-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide
SMILESCc1ncc(-c2nn(-c3ccccc3)c(NC(=O)I)c2C)cn1
InChIInChI=1S/C16H14IN5O/c1-10-14(12-8-18-11(2)19-9-12)21-22(15(10)20-16(17)23)13-6-4-3-5-7-13/h3-9H,1-2H3,(H,20,23)
InChIKeyQQIPQGFNHVTGDE-UHFFFAOYSA-N
MW419.23 g/mol
LogP3.91
Rot. Bonds3

About N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide

N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide (PubChem CID 126735923) has the molecular formula C16H14IN5O and a molecular weight of 419.23 g/mol. Its IUPAC name is N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide.

Molecular Properties

Compound NameN-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide
PubChem CID126735923
Molecular FormulaC16H14IN5O
Molecular Weight419.23 g/mol
Exact Mass419.02
IUPAC NameN-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide
SMILESCc1ncc(-c2nn(-c3ccccc3)c(NC(=O)I)c2C)cn1
InChIInChI=1S/C16H14IN5O/c1-10-14(12-8-18-11(2)19-9-12)21-22(15(10)20-16(17)23)13-6-4-3-5-7-13/h3-9H,1-2H3,(H,20,23)
InChIKeyQQIPQGFNHVTGDE-UHFFFAOYSA-N
XLogP3.91
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 139318982
1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 123327662
1-[(2S)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 122658049
1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 122658048
1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 139318983
1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 135230313
3-(2-ethylpyrimidin-5-yl)-N,4-dimethyl-1-phenylpyrazol-5-amine
CID 142337220
phenyl N-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]carbamate
CID 167377695
phenyl N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamate
CID 89189120
1-[3-(2-cyclodecylpyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-(1-iodo-4-pyrrol-1-ylpyrrolidin-3-yl)urea
CID 146300631
1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 137495177
6-[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 145228447

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide?
The IUPAC name of N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide (CID 126735923) is N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide.
What is the SMILES notation for N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide?
The canonical SMILES for N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide is Cc1ncc(-c2nn(-c3ccccc3)c(NC(=O)I)c2C)cn1.
What is the InChIKey of N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide?
The InChIKey is QQIPQGFNHVTGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN5O/c1-10-14(12-8-18-11(2)19-9-12)21-22(15(10)20-16(17)23)13-6-4-3-5-7-13/h3-9H,1-2H3,(H,20,23).
What are the key properties of N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide?
N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide has a molecular weight of 419.23 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide is sourced from PubChem (CID 126735923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).