N-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide

C20H19FN6O3 — CID 137049509

IUPACN-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)cc2C(C)(C)O)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H19FN6O3/c1-11-13(17(28)23-15-7-6-12(21)9-14(15)20(2,3)30)10-22-27(11)19-24-18(29)16-5-4-8-26(16)25-19/h4-10,30H,1-3H3,(H,23,28)(H,24,25,29)
InChIKeyHQDNVGIZIBSWFK-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.14
Rot. Bonds4

About N-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide

N-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide (PubChem CID 137049509) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is N-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide
PubChem CID137049509
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC NameN-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)cc2C(C)(C)O)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H19FN6O3/c1-11-13(17(28)23-15-7-6-12(21)9-14(15)20(2,3)30)10-22-27(11)19-24-18(29)16-5-4-8-26(16)25-19/h4-10,30H,1-3H3,(H,23,28)(H,24,25,29)
InChIKeyHQDNVGIZIBSWFK-UHFFFAOYSA-N
XLogP2.14
TPSA117.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-oxo-5-[(4-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 156021163
2-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049067
2-[4-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049068
2-[4-(4-cyclopropyl-4-hydroxypiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049098
2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049307
2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049325
2-[4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049366
2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049704
2-[4-[9-hydroxy-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049724
2-[4-[4-hydroxy-4-(trifluoromethyl)azepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049729
2-[5-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049056
2-[4-[4-[(4-fluorophenyl)methoxy]piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049434

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide (CID 137049509) is N-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(F)cc2C(C)(C)O)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of N-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide?
The InChIKey is HQDNVGIZIBSWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-11-13(17(28)23-15-7-6-12(21)9-14(15)20(2,3)30)10-22-27(11)19-24-18(29)16-5-4-8-26(16)25-19/h4-10,30H,1-3H3,(H,23,28)(H,24,25,29).
What are the key properties of N-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide?
N-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide has a molecular weight of 410.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 137049509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).