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

C20H23N7O2 — CID 137049374

IUPAC2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
SMILESCCC(C#N)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIInChI=1S/C20H23N7O2/c1-3-14(11-21)15-6-9-25(10-7-15)19(29)16-12-22-27(13(16)2)20-23-18(28)17-5-4-8-26(17)24-20/h4-5,8,12,14-15H,3,6-7,9-10H2,1-2H3,(H,23,24,28)
InChIKeyQPLKHMPYCPGQSZ-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.92
Rot. Bonds4

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

2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile (PubChem CID 137049374) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile.

Molecular Properties

Compound Name2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
PubChem CID137049374
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
SMILESCCC(C#N)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIInChI=1S/C20H23N7O2/c1-3-14(11-21)15-6-9-25(10-7-15)19(29)16-12-22-27(13(16)2)20-23-18(28)17-5-4-8-26(17)24-20/h4-5,8,12,14-15H,3,6-7,9-10H2,1-2H3,(H,23,24,28)
InChIKeyQPLKHMPYCPGQSZ-UHFFFAOYSA-N
XLogP1.92
TPSA112.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 137049058
CID 137049058
Tert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473489
1-[(1S,2S)-2-cyanocyclohexyl]-3-[(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]pyrazole-4-carboxamide
CID 90367212
4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile
CID 137049021
tert-butyl 2-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 137049022
2-[4-(6-azaspiro[2.5]octane-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049031
2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049057
2-[4-(2-azaspiro[3.4]octane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049059
tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate
CID 137049065
2-[4-(5-azaspiro[2.5]octane-5-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049066
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
1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]cyclopropane-1-carbonitrile
CID 137049072

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile?
The IUPAC name of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile (CID 137049374) is 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile.
What is the SMILES notation for 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile?
The canonical SMILES for 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile is CCC(C#N)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1.
What is the InChIKey of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile?
The InChIKey is QPLKHMPYCPGQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-3-14(11-21)15-6-9-25(10-7-15)19(29)16-12-22-27(13(16)2)20-23-18(28)17-5-4-8-26(17)24-20/h4-5,8,12,14-15H,3,6-7,9-10H2,1-2H3,(H,23,24,28).
What are the key properties of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile?
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile has a molecular weight of 393.45 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-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile is sourced from PubChem (CID 137049374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).