2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H21N7O2 — CID 137049356

IUPAC2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H21N7O2/c1-15-17(14-22-28(15)21-23-19(29)18-8-5-9-27(18)24-21)20(30)26-12-10-25(11-13-26)16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3,(H,23,24,29)
InChIKeyIZJDNTKMHKQKEH-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.48
Rot. Bonds3

About 2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049356) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049356
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H21N7O2/c1-15-17(14-22-28(15)21-23-19(29)18-8-5-9-27(18)24-21)20(30)26-12-10-25(11-13-26)16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3,(H,23,24,29)
InChIKeyIZJDNTKMHKQKEH-UHFFFAOYSA-N
XLogP1.48
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(azetidine-1-carbonyl)-1-methyl-N-[2-(5-phenyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)ethyl]pyrazole-5-carboxamide
CID 71288606
4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
CID 71288719
4-(azetidine-1-carbonyl)-1-methyl-N-(6-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377305
CID 137049058
CID 137049058
6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 162639718
4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]pyrazole-5-carboxamide
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4-(azetidine-1-carbonyl)-N-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 165415380
4-N,4-N,1-trimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 165415043
4-(azetidine-1-carbonyl)-1-methyl-N-(8-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377304
4-(azetidine-1-carbonyl)-N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-1H-pyrazole-5-carboxamide
CID 57377746
N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazole-5-carboxamide
CID 57377849
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (2-isopropyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57378065

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049356) is 2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is IZJDNTKMHKQKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-15-17(14-22-28(15)21-23-19(29)18-8-5-9-27(18)24-21)20(30)26-12-10-25(11-13-26)16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3,(H,23,24,29).
What are the key properties of 2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 403.45 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).