2-[4-[4-(2-chloro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H20ClN7O2 — CID 137049573

IUPAC2-[4-[4-(2-chloro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(c3cccnc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H20ClN7O2/c1-13-16(12-24-29(13)21-25-19(30)17-5-3-9-28(17)26-21)20(31)27-10-6-14(7-11-27)15-4-2-8-23-18(15)22/h2-5,8-9,12,14H,6-7,10-11H2,1H3,(H,25,26,30)
InChIKeyIRUHFBWQXSBADD-UHFFFAOYSA-N
MW437.89 g/mol
LogP2.58
Rot. Bonds3

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

2-[4-[4-(2-chloro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049573) has the molecular formula C21H20ClN7O2 and a molecular weight of 437.89 g/mol. Its IUPAC name is 2-[4-[4-(2-chloro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(2-chloro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049573
Molecular FormulaC21H20ClN7O2
Molecular Weight437.89 g/mol
Exact Mass437.14
IUPAC Name2-[4-[4-(2-chloro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(c3cccnc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H20ClN7O2/c1-13-16(12-24-29(13)21-25-19(30)17-5-3-9-28(17)26-21)20(31)27-10-6-14(7-11-27)15-4-2-8-23-18(15)22/h2-5,8-9,12,14H,6-7,10-11H2,1H3,(H,25,26,30)
InChIKeyIRUHFBWQXSBADD-UHFFFAOYSA-N
XLogP2.58
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-chloro-3-pyridinyl)piperidine-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-chloro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049573) is 2-[4-[4-(2-chloro-3-pyridinyl)piperidine-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-chloro-3-pyridinyl)piperidine-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-chloro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC(c3cccnc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(2-chloro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is IRUHFBWQXSBADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O2/c1-13-16(12-24-29(13)21-25-19(30)17-5-3-9-28(17)26-21)20(31)27-10-6-14(7-11-27)15-4-2-8-23-18(15)22/h2-5,8-9,12,14H,6-7,10-11H2,1H3,(H,25,26,30).
What are the key properties of 2-[4-[4-(2-chloro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(2-chloro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 437.89 g/mol, XLogP of 2.58, 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-chloro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).