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

C25H23N7O2S — CID 137049489

IUPAC2-[5-methyl-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(c3nc(-c4ccccc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C25H23N7O2S/c1-16-19(14-26-32(16)25-28-22(33)21-8-5-11-31(21)29-25)24(34)30-12-9-18(10-13-30)23-27-20(15-35-23)17-6-3-2-4-7-17/h2-8,11,14-15,18H,9-10,12-13H2,1H3,(H,28,29,33)
InChIKeyIOHIRGQGISLEQR-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.66
Rot. Bonds4

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

2-[5-methyl-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049489) has the molecular formula C25H23N7O2S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-(4-phenyl-1,3-thiazol-2-yl)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-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049489
Molecular FormulaC25H23N7O2S
Molecular Weight485.57 g/mol
Exact Mass485.16
IUPAC Name2-[5-methyl-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(c3nc(-c4ccccc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C25H23N7O2S/c1-16-19(14-26-32(16)25-28-22(33)21-8-5-11-31(21)29-25)24(34)30-12-9-18(10-13-30)23-27-20(15-35-23)17-6-3-2-4-7-17/h2-8,11,14-15,18H,9-10,12-13H2,1H3,(H,28,29,33)
InChIKeyIOHIRGQGISLEQR-UHFFFAOYSA-N
XLogP3.66
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-(4-phenyl-1,3-thiazol-2-yl)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-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049489) is 2-[5-methyl-4-[4-(4-phenyl-1,3-thiazol-2-yl)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-(4-phenyl-1,3-thiazol-2-yl)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-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC(c3nc(-c4ccccc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is IOHIRGQGISLEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2S/c1-16-19(14-26-32(16)25-28-22(33)21-8-5-11-31(21)29-25)24(34)30-12-9-18(10-13-30)23-27-20(15-35-23)17-6-3-2-4-7-17/h2-8,11,14-15,18H,9-10,12-13H2,1H3,(H,28,29,33).
What are the key properties of 2-[5-methyl-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 485.57 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).