3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide

C10H13N5O2 — CID 123626639

IUPAC3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
SMILES[C-]#[N+][C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(N)n1
InChIInChI=1S/C10H13N5O2/c1-13-7-2-3-17-5-8(7)15-4-6(10(12)16)9(11)14-15/h4,7-8H,2-3,5H2,(H2,11,14)(H2,12,16)/t7-,8-/m0/s1
InChIKeyLIXKJEZZOAUUPQ-YUMQZZPRSA-N
MW235.25 g/mol
LogP-0.19
Rot. Bonds2

About 3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide

3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide (PubChem CID 123626639) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
PubChem CID123626639
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
SMILES[C-]#[N+][C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(N)n1
InChIInChI=1S/C10H13N5O2/c1-13-7-2-3-17-5-8(7)15-4-6(10(12)16)9(11)14-15/h4,7-8H,2-3,5H2,(H2,11,14)(H2,12,16)/t7-,8-/m0/s1
InChIKeyLIXKJEZZOAUUPQ-YUMQZZPRSA-N
XLogP-0.19
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800646
3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800520
3-amino-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxylic acid
CID 155254944
1-(4-cyanooxan-3-yl)-3-methylpyrazole-4-carboxamide
CID 154933810
3-amino-1-[2-(methyliminomethyl)cyclohexyl]pyrazole-4-carboxamide
CID 123745617
3-amino-1-[(8R,9R)-9-methylspiro[4.5]decan-8-yl]pyrazole-4-carboxamide
CID 130284394
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471137
2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid
CID 91819703
3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 165068333
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 177209110

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide (CID 123626639) is 3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide is [C-]#[N+][C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(N)n1.
What is the InChIKey of 3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is LIXKJEZZOAUUPQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-13-7-2-3-17-5-8(7)15-4-6(10(12)16)9(11)14-15/h4,7-8H,2-3,5H2,(H2,11,14)(H2,12,16)/t7-,8-/m0/s1.
What are the key properties of 3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide?
3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 235.25 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3R,4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 123626639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).