N-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

C20H17ClFN5O2 — CID 134791421

IUPACN-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)nc1)c1cnn2c1CN(C(=O)c1ccccc1F)CC2
InChIInChI=1S/C20H17ClFN5O2/c21-18-6-5-13(9-23-18)10-24-19(28)15-11-25-27-8-7-26(12-17(15)27)20(29)14-3-1-2-4-16(14)22/h1-6,9,11H,7-8,10,12H2,(H,24,28)
InChIKeyMMJXWZQLTPAYLI-UHFFFAOYSA-N
MW413.84 g/mol
LogP2.66
Rot. Bonds4

About N-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

N-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 134791421) has the molecular formula C20H17ClFN5O2 and a molecular weight of 413.84 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID134791421
Molecular FormulaC20H17ClFN5O2
Molecular Weight413.84 g/mol
Exact Mass413.11
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)nc1)c1cnn2c1CN(C(=O)c1ccccc1F)CC2
InChIInChI=1S/C20H17ClFN5O2/c21-18-6-5-13(9-23-18)10-24-19(28)15-11-25-27-8-7-26(12-17(15)27)20(29)14-3-1-2-4-16(14)22/h1-6,9,11H,7-8,10,12H2,(H,24,28)
InChIKeyMMJXWZQLTPAYLI-UHFFFAOYSA-N
XLogP2.66
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 46175112
Pyrrolopyridine, 20
CID 16720090
Pyrrolopyridine, 21
CID 16720091
Pyrrolopyridine, 22
CID 16720093
2-(pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 25190898
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 57382333
Factor D inhibitor 6
CID 68283608
eIF4A3-IN-2
CID 131953885
(3-chloro-5-fluorophenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 137662068
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methyl-6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10647621
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(1H-pyrazol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
CID 10694660
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10718220

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 134791421) is N-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is O=C(NCc1ccc(Cl)nc1)c1cnn2c1CN(C(=O)c1ccccc1F)CC2.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is MMJXWZQLTPAYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O2/c21-18-6-5-13(9-23-18)10-24-19(28)15-11-25-27-8-7-26(12-17(15)27)20(29)14-3-1-2-4-16(14)22/h1-6,9,11H,7-8,10,12H2,(H,24,28).
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
N-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 413.84 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-5-(2-fluorobenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 134791421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).