2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine

C22H16FN5 — CID 88594335

IUPAC2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine
SMILES[C-]#[N+]c1c(-c2ncccn2)nn(Cc2ccccc2F)c1-c1ccc(C)cc1
InChIInChI=1S/C22H16FN5/c1-15-8-10-16(11-9-15)21-19(24-2)20(22-25-12-5-13-26-22)27-28(21)14-17-6-3-4-7-18(17)23/h3-13H,14H2,1H3
InChIKeyVHXYYSJHSYDACK-UHFFFAOYSA-N
MW369.40 g/mol
LogP5.05
Rot. Bonds4

About 2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine

2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine (PubChem CID 88594335) has the molecular formula C22H16FN5 and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine
PubChem CID88594335
Molecular FormulaC22H16FN5
Molecular Weight369.40 g/mol
Exact Mass369.14
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine
SMILES[C-]#[N+]c1c(-c2ncccn2)nn(Cc2ccccc2F)c1-c1ccc(C)cc1
InChIInChI=1S/C22H16FN5/c1-15-8-10-16(11-9-15)21-19(24-2)20(22-25-12-5-13-26-22)27-28(21)14-17-6-3-4-7-18(17)23/h3-13H,14H2,1H3
InChIKeyVHXYYSJHSYDACK-UHFFFAOYSA-N
XLogP5.05
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Tegobuvir
CID 23649154
N2-((1S)-1-(4-Fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N6-2-pyrazinyl-2,6-pyridinediamine
CID 46866319
ML323
CID 60167849
PF-670462
CID 51049607
3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine
CID 70588
4-(3-cyclohexyl-5-(4-fluoro-phenyl)-3H-imidazol-4-yl)pyrimidin-2-ylamine
CID 11681588
Pyrazolo[1,5-b]pyridazine deriv. 35
CID 6539377
6-[(2r)-2-(3-Fluorophenyl)pyrrolidin-1-Yl]-3-(Pyridin-2-Yl)imidazo[1,2-B]pyridazine
CID 122179546
5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CID 146680833
5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CID 146681117
5-(3-(Difluoromethyl)-4-fluorophenyl)-3-((2-methyl-1H-imidazol-1-yl)methyl)pyridazine
CID 22240172
5,7-Diphenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2834454

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine (CID 88594335) is 2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine is [C-]#[N+]c1c(-c2ncccn2)nn(Cc2ccccc2F)c1-c1ccc(C)cc1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine?
The InChIKey is VHXYYSJHSYDACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5/c1-15-8-10-16(11-9-15)21-19(24-2)20(22-25-12-5-13-26-22)27-28(21)14-17-6-3-4-7-18(17)23/h3-13H,14H2,1H3.
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine?
2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine has a molecular weight of 369.40 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine is sourced from PubChem (CID 88594335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).