2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C21H29N5O2 — CID 126864756

IUPAC2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESCC(C)(C)c1cc(C(=O)N2CCC(Cn3nc4c(cc3=O)CCC4)CC2)n[nH]1
InChIInChI=1S/C21H29N5O2/c1-21(2,3)18-12-17(22-23-18)20(28)25-9-7-14(8-10-25)13-26-19(27)11-15-5-4-6-16(15)24-26/h11-12,14H,4-10,13H2,1-3H3,(H,22,23)
InChIKeyHKHJHHXMIRRWQO-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.31
Rot. Bonds3

About 2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126864756) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126864756
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESCC(C)(C)c1cc(C(=O)N2CCC(Cn3nc4c(cc3=O)CCC4)CC2)n[nH]1
InChIInChI=1S/C21H29N5O2/c1-21(2,3)18-12-17(22-23-18)20(28)25-9-7-14(8-10-25)13-26-19(27)11-15-5-4-6-16(15)24-26/h11-12,14H,4-10,13H2,1-3H3,(H,22,23)
InChIKeyHKHJHHXMIRRWQO-UHFFFAOYSA-N
XLogP2.31
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862756
2-[[1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862715
2-[[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862666
2-[[1-[6-(dimethylamino)pyridazine-3-carbonyl]piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126854405
3-methyl-5-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 126862744
2-[2-[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914413
2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
CID 126925085
2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864694
2-[[1-(1-methyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864664
2-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862761
N-cycloheptyl-4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidine-1-carboxamide
CID 126864704
[3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
CID 119486615

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126864756) is 2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is CC(C)(C)c1cc(C(=O)N2CCC(Cn3nc4c(cc3=O)CCC4)CC2)n[nH]1.
What is the InChIKey of 2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is HKHJHHXMIRRWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-21(2,3)18-12-17(22-23-18)20(28)25-9-7-14(8-10-25)13-26-19(27)11-15-5-4-6-16(15)24-26/h11-12,14H,4-10,13H2,1-3H3,(H,22,23).
What are the key properties of 2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 383.50 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126864756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).