3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one

C25H34N10O6 — CID 165057181

IUPAC3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one
SMILESNC(=O)c1cn[nH]c1N.O=C1CCOCC1.[C-]#[N+]C1=CCOCC1.[C-]#[N+][C@H]1CCOCC1n1cc(C(N)=O)c(N)n1
InChIInChI=1S/C10H13N5O2.C6H7NO.C5H8O2.C4H6N4O/c1-13-7-2-3-17-5-8(7)15-4-6(10(12)16)9(11)14-15;1-7-6-2-4-8-5-3-6;6-5-1-3-7-4-2-5;5-3-2(4(6)9)1-7-8-3/h4,7-8H,2-3,5H2,(H2,11,14)(H2,12,16);2H,3-5H2;1-4H2;1H,(H2,6,9)(H3,5,7,8)/t7-,8?;;;/m0.../s1
InChIKeyQPSLYBINZKKEDB-ZNNADRCXSA-N
MW570.61 g/mol
LogP0.48
Rot. Bonds3

About 3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one

3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one (PubChem CID 165057181) has the molecular formula C25H34N10O6 and a molecular weight of 570.61 g/mol. Its IUPAC name is 3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one.

Molecular Properties

Compound Name3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one
PubChem CID165057181
Molecular FormulaC25H34N10O6
Molecular Weight570.61 g/mol
Exact Mass570.27
IUPAC Name3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one
SMILESNC(=O)c1cn[nH]c1N.O=C1CCOCC1.[C-]#[N+]C1=CCOCC1.[C-]#[N+][C@H]1CCOCC1n1cc(C(N)=O)c(N)n1
InChIInChI=1S/C10H13N5O2.C6H7NO.C5H8O2.C4H6N4O/c1-13-7-2-3-17-5-8(7)15-4-6(10(12)16)9(11)14-15;1-7-6-2-4-8-5-3-6;6-5-1-3-7-4-2-5;5-3-2(4(6)9)1-7-8-3/h4,7-8H,2-3,5H2,(H2,11,14)(H2,12,16);2H,3-5H2;1-4H2;1H,(H2,6,9)(H3,5,7,8)/t7-,8?;;;/m0.../s1
InChIKeyQPSLYBINZKKEDB-ZNNADRCXSA-N
XLogP0.48
TPSA238.20 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 123626639
3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800520
(5-amino-1H-pyrazol-4-yl)-(oxolan-3-yl)methanone
CID 65360438
3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800646
3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid
CID 155254944
4-(5-amino-1H-pyrazole-4-carbonyl)morpholine-3-carboxamide
CID 83096092
1-(4-cyanooxan-3-yl)-3-methylpyrazole-4-carboxamide
CID 154933810
3-amino-1-[2-(methyliminomethyl)cyclohexyl]pyrazole-4-carboxamide
CID 123745617
5-amino-N-(oxan-3-yl)-1H-pyrazole-4-carboxamide
CID 63361518
2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid
CID 91819703
3-amino-1-[(8R,9R)-9-methylspiro[4.5]decan-8-yl]pyrazole-4-carboxamide
CID 130284394
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone
CID 82750781

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one?
The IUPAC name of 3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one (CID 165057181) is 3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one.
What is the SMILES notation for 3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one?
The canonical SMILES for 3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one is NC(=O)c1cn[nH]c1N.O=C1CCOCC1.[C-]#[N+]C1=CCOCC1.[C-]#[N+][C@H]1CCOCC1n1cc(C(N)=O)c(N)n1.
What is the InChIKey of 3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one?
The InChIKey is QPSLYBINZKKEDB-ZNNADRCXSA-N. The full InChI is InChI=1S/C10H13N5O2.C6H7NO.C5H8O2.C4H6N4O/c1-13-7-2-3-17-5-8(7)15-4-6(10(12)16)9(11)14-15;1-7-6-2-4-8-5-3-6;6-5-1-3-7-4-2-5;5-3-2(4(6)9)1-7-8-3/h4,7-8H,2-3,5H2,(H2,11,14)(H2,12,16);2H,3-5H2;1-4H2;1H,(H2,6,9)(H3,5,7,8)/t7-,8?;;;/m0.../s1.
What are the key properties of 3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one?
3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one has a molecular weight of 570.61 g/mol, XLogP of 0.48, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide;5-amino-1H-pyrazole-4-carboxamide;4-isocyano-3,6-dihydro-2H-pyran;oxan-4-one is sourced from PubChem (CID 165057181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).