2-[4-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H22N6O3 — CID 137049596

IUPAC2-[4-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C(=O)C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H22N6O3/c1-12-15(19(29)24-9-6-14(7-10-24)17(27)13-4-5-13)11-21-26(12)20-22-18(28)16-3-2-8-25(16)23-20/h2-3,8,11,13-14H,4-7,9-10H2,1H3,(H,22,23,28)
InChIKeyYUZGCXCJAHBSCY-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.35
Rot. Bonds4

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

2-[4-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049596) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-[4-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049596
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name2-[4-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C(=O)C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H22N6O3/c1-12-15(19(29)24-9-6-14(7-10-24)17(27)13-4-5-13)11-21-26(12)20-22-18(28)16-3-2-8-25(16)23-20/h2-3,8,11,13-14H,4-7,9-10H2,1H3,(H,22,23,28)
InChIKeyYUZGCXCJAHBSCY-UHFFFAOYSA-N
XLogP1.35
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049596) is 2-[4-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC(C(=O)C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YUZGCXCJAHBSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-12-15(19(29)24-9-6-14(7-10-24)17(27)13-4-5-13)11-21-26(12)20-22-18(28)16-3-2-8-25(16)23-20/h2-3,8,11,13-14H,4-7,9-10H2,1H3,(H,22,23,28).
What are the key properties of 2-[4-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 394.44 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).