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

C19H21N9O4S — CID 137049844

IUPAC2-[5-methyl-4-[4-(1-methylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H21N9O4S/c1-13-15(11-21-28(13)19-22-17(29)16-4-3-5-27(16)23-19)18(30)25-6-8-26(9-7-25)33(31,32)14-10-20-24(2)12-14/h3-5,10-12H,6-9H2,1-2H3,(H,22,23,29)
InChIKeyXHXWOWQAPUCUPV-UHFFFAOYSA-N
MW471.50 g/mol
LogP-0.60
Rot. Bonds4

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

2-[5-methyl-4-[4-(1-methylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049844) has the molecular formula C19H21N9O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-(1-methylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[4-(1-methylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049844
Molecular FormulaC19H21N9O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name2-[5-methyl-4-[4-(1-methylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H21N9O4S/c1-13-15(11-21-28(13)19-22-17(29)16-4-3-5-27(16)23-19)18(30)25-6-8-26(9-7-25)33(31,32)14-10-20-24(2)12-14/h3-5,10-12H,6-9H2,1-2H3,(H,22,23,29)
InChIKeyXHXWOWQAPUCUPV-UHFFFAOYSA-N
XLogP-0.60
TPSA143.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-(1-methylpyrazol-4-yl)sulfonylpiperazine-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-(1-methylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049844) is 2-[5-methyl-4-[4-(1-methylpyrazol-4-yl)sulfonylpiperazine-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-(1-methylpyrazol-4-yl)sulfonylpiperazine-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-(1-methylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-(1-methylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is XHXWOWQAPUCUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N9O4S/c1-13-15(11-21-28(13)19-22-17(29)16-4-3-5-27(16)23-19)18(30)25-6-8-26(9-7-25)33(31,32)14-10-20-24(2)12-14/h3-5,10-12H,6-9H2,1-2H3,(H,22,23,29).
What are the key properties of 2-[5-methyl-4-[4-(1-methylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-(1-methylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 471.50 g/mol, XLogP of -0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-(1-methylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).