3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

C17H17N7O2 — CID 136994319

IUPAC3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC=CC(=O)N1CCC(Nc2cc(-c3n[nH]c(=O)[nH]3)nc3cccnc23)C1
InChIInChI=1S/C17H17N7O2/c1-2-14(25)24-7-5-10(9-24)19-12-8-13(16-21-17(26)23-22-16)20-11-4-3-6-18-15(11)12/h2-4,6,8,10H,1,5,7,9H2,(H,19,20)(H2,21,22,23,26)
InChIKeyMXHOALZMCZTICR-UHFFFAOYSA-N
MW351.37 g/mol
LogP0.91
Rot. Bonds4

About 3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136994319) has the molecular formula C17H17N7O2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136994319
Molecular FormulaC17H17N7O2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Name3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC=CC(=O)N1CCC(Nc2cc(-c3n[nH]c(=O)[nH]3)nc3cccnc23)C1
InChIInChI=1S/C17H17N7O2/c1-2-14(25)24-7-5-10(9-24)19-12-8-13(16-21-17(26)23-22-16)20-11-4-3-6-18-15(11)12/h2-4,6,8,10H,1,5,7,9H2,(H,19,20)(H2,21,22,23,26)
InChIKeyMXHOALZMCZTICR-UHFFFAOYSA-N
XLogP0.91
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

US9801872, Example 17
CID 139208707
1-[(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrazino[2,3-d]pyridazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 171422984
3-[3-cyclopropyl-1-(7-fluoro-1,5-naphthyridin-4-yl)pyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
CID 146112526
6-[(3R)-3-[(7-fluoro-1,5-naphthyridin-4-yl)amino]pyrrolidin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 167898717
1-methyl-4-[8-[[(3R)-pyrrolidin-3-yl]amino]-1,5-naphthyridin-2-yl]pyridin-2-one
CID 178295966
2-(1,5-naphthyridin-4-ylamino)-N,N-dipropylpropanamide
CID 57098225
2-(1,5-naphthyridin-4-ylamino)-N,N-dipropylacetamide
CID 57151966
3-(1,5-naphthyridin-4-ylamino)-N,N-dipropylbutanamide
CID 57295965
1-Cyclopentyl-3-[7-(3-oxopiperazin-1-yl)-1,5-naphthyridin-2-yl]urea
CID 71249327
1-[7-(4-Acetylpiperazin-1-yl)-1,5-naphthyridin-2-yl]-3-cyclopentylurea
CID 71249472
1-Cyclopentyl-3-[7-(1,2-dihydroimidazol-3-yl)-1,5-naphthyridin-2-yl]urea
CID 90144118
3-[8-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,7-naphthyridin-6-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136286769

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136994319) is 3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is C=CC(=O)N1CCC(Nc2cc(-c3n[nH]c(=O)[nH]3)nc3cccnc23)C1.
What is the InChIKey of 3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is MXHOALZMCZTICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2/c1-2-14(25)24-7-5-10(9-24)19-12-8-13(16-21-17(26)23-22-16)20-11-4-3-6-18-15(11)12/h2-4,6,8,10H,1,5,7,9H2,(H,19,20)(H2,21,22,23,26).
What are the key properties of 3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 351.37 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136994319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).