N-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide

C18H22N4O3 — CID 167989375

IUPACN-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide
SMILESCC1(C#CC(=O)N2CCCC(C)(NC(=O)c3c[nH]ncc3=O)C2)CC1
InChIInChI=1S/C18H22N4O3/c1-17(7-8-17)6-4-15(24)22-9-3-5-18(2,12-22)21-16(25)13-10-19-20-11-14(13)23/h10-11H,3,5,7-9,12H2,1-2H3,(H,19,23)(H,21,25)
InChIKeyMEYXXKCMNITGPO-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.68
Rot. Bonds2

About N-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide

N-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide (PubChem CID 167989375) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide
PubChem CID167989375
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide
SMILESCC1(C#CC(=O)N2CCCC(C)(NC(=O)c3c[nH]ncc3=O)C2)CC1
InChIInChI=1S/C18H22N4O3/c1-17(7-8-17)6-4-15(24)22-9-3-5-18(2,12-22)21-16(25)13-10-19-20-11-14(13)23/h10-11H,3,5,7-9,12H2,1-2H3,(H,19,23)(H,21,25)
InChIKeyMEYXXKCMNITGPO-UHFFFAOYSA-N
XLogP0.68
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-4-oxo-1H-pyridazine-5-carboxamide
CID 154807672
3-methyl-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 63134382
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(1H-pyrazol-4-yl)methanone
CID 164688862
N-[3-methyl-1-(1H-pyrazole-4-carbonyl)azetidin-3-yl]quinoline-2-carboxamide
CID 167980628
azetidin-1-yl(1H-pyrazol-4-yl)methanone
CID 130157927
(4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone
CID 79005614
4-methyl-9-(1H-pyrazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 77089326
2-methyl-9-(1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 77092196
5-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103878843
[9-(1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-4-ylmethanone
CID 167940871
7-(1H-pyrazole-4-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996239
methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 114214438

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide?
The IUPAC name of N-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide (CID 167989375) is N-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide.
What is the SMILES notation for N-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide?
The canonical SMILES for N-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide is CC1(C#CC(=O)N2CCCC(C)(NC(=O)c3c[nH]ncc3=O)C2)CC1.
What is the InChIKey of N-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide?
The InChIKey is MEYXXKCMNITGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-17(7-8-17)6-4-15(24)22-9-3-5-18(2,12-22)21-16(25)13-10-19-20-11-14(13)23/h10-11H,3,5,7-9,12H2,1-2H3,(H,19,23)(H,21,25).
What are the key properties of N-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide?
N-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[3-(1-methylcyclopropyl)prop-2-ynoyl]piperidin-3-yl]-4-oxo-1H-pyridazine-5-carboxamide is sourced from PubChem (CID 167989375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).