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

C20H23F2N7O2 — CID 137049839

IUPAC2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(C3CCCC3(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H23F2N7O2/c1-13-14(12-23-29(13)19-24-17(30)15-4-3-7-28(15)25-19)18(31)27-10-8-26(9-11-27)16-5-2-6-20(16,21)22/h3-4,7,12,16H,2,5-6,8-11H2,1H3,(H,24,25,30)
InChIKeyNXXXRHVYGWZHFU-UHFFFAOYSA-N
MW431.45 g/mol
LogP1.46
Rot. Bonds3

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

2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049839) has the molecular formula C20H23F2N7O2 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049839
Molecular FormulaC20H23F2N7O2
Molecular Weight431.45 g/mol
Exact Mass431.19
IUPAC Name2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(C3CCCC3(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H23F2N7O2/c1-13-14(12-23-29(13)19-24-17(30)15-4-3-7-28(15)25-19)18(31)27-10-8-26(9-11-27)16-5-2-6-20(16,21)22/h3-4,7,12,16H,2,5-6,8-11H2,1H3,(H,24,25,30)
InChIKeyNXXXRHVYGWZHFU-UHFFFAOYSA-N
XLogP1.46
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128223
2-[4-[4-(4,4-difluoropiperidin-1-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049455
2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049511
bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)
CID 159770641
2-[5-methyl-4-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128020
3-fluoro-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]pyrrolidine-3-carbonitrile
CID 137049650
2-[5-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049713
2-[4-(3-fluoro-4-methylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049641
8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-1-one
CID 137049411
8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-5,8-diazaspiro[3.5]nonane-5-carbaldehyde
CID 145287254
2-[5-methyl-4-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049791
2-[5-methyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049812

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049839) is 2-[4-[4-(2,2-difluorocyclopentyl)piperazine-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-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(C3CCCC3(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is NXXXRHVYGWZHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O2/c1-13-14(12-23-29(13)19-24-17(30)15-4-3-7-28(15)25-19)18(31)27-10-8-26(9-11-27)16-5-2-6-20(16,21)22/h3-4,7,12,16H,2,5-6,8-11H2,1H3,(H,24,25,30).
What are the key properties of 2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 431.45 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).