2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile

C21H23N7O2 — CID 137049399

IUPAC2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile
SMILESCc1c(C(=O)N2CCC(C(C#N)C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H23N7O2/c1-13-17(12-23-28(13)21-24-19(29)18-3-2-8-27(18)25-21)20(30)26-9-6-15(7-10-26)16(11-22)14-4-5-14/h2-3,8,12,14-16H,4-7,9-10H2,1H3,(H,24,25,29)
InChIKeyKQQKHGJZTQTCNV-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.92
Rot. Bonds4

About 2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile

2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile (PubChem CID 137049399) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile
PubChem CID137049399
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile
SMILESCc1c(C(=O)N2CCC(C(C#N)C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H23N7O2/c1-13-17(12-23-28(13)21-24-19(29)18-3-2-8-27(18)25-21)20(30)26-9-6-15(7-10-26)16(11-22)14-4-5-14/h2-3,8,12,14-16H,4-7,9-10H2,1H3,(H,24,25,29)
InChIKeyKQQKHGJZTQTCNV-UHFFFAOYSA-N
XLogP1.92
TPSA112.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile (CID 137049399) is 2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile is Cc1c(C(=O)N2CCC(C(C#N)C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile?
The InChIKey is KQQKHGJZTQTCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-13-17(12-23-28(13)21-24-19(29)18-3-2-8-27(18)25-21)20(30)26-9-6-15(7-10-26)16(11-22)14-4-5-14/h2-3,8,12,14-16H,4-7,9-10H2,1H3,(H,24,25,29).
What are the key properties of 2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile?
2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile has a molecular weight of 405.46 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 137049399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).