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

C20H21F3N6O2 — CID 137049476

IUPAC2-[5-methyl-4-[4-[1-(trifluoromethyl)cyclopropyl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C3(C(F)(F)F)CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H21F3N6O2/c1-12-14(11-24-29(12)18-25-16(30)15-3-2-8-28(15)26-18)17(31)27-9-4-13(5-10-27)19(6-7-19)20(21,22)23/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,25,26,30)
InChIKeyRCXXXYXIIAUQFC-UHFFFAOYSA-N
MW434.42 g/mol
LogP2.71
Rot. Bonds3

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

2-[5-methyl-4-[4-[1-(trifluoromethyl)cyclopropyl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049476) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-[1-(trifluoromethyl)cyclopropyl]piperidine-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-(trifluoromethyl)cyclopropyl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049476
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name2-[5-methyl-4-[4-[1-(trifluoromethyl)cyclopropyl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C3(C(F)(F)F)CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H21F3N6O2/c1-12-14(11-24-29(12)18-25-16(30)15-3-2-8-28(15)26-18)17(31)27-9-4-13(5-10-27)19(6-7-19)20(21,22)23/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,25,26,30)
InChIKeyRCXXXYXIIAUQFC-UHFFFAOYSA-N
XLogP2.71
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-[1-(trifluoromethyl)cyclopropyl]piperidine-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-(trifluoromethyl)cyclopropyl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049476) is 2-[5-methyl-4-[4-[1-(trifluoromethyl)cyclopropyl]piperidine-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-(trifluoromethyl)cyclopropyl]piperidine-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-(trifluoromethyl)cyclopropyl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC(C3(C(F)(F)F)CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-[1-(trifluoromethyl)cyclopropyl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RCXXXYXIIAUQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-12-14(11-24-29(12)18-25-16(30)15-3-2-8-28(15)26-18)17(31)27-9-4-13(5-10-27)19(6-7-19)20(21,22)23/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,25,26,30).
What are the key properties of 2-[5-methyl-4-[4-[1-(trifluoromethyl)cyclopropyl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-[1-(trifluoromethyl)cyclopropyl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 434.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-[1-(trifluoromethyl)cyclopropyl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).