3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one

C14H17N5O — CID 140742531

IUPAC3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILES[C-]#[N+][C@@H]1CCCCC[C@@H]1n1nc(N)c2c(=O)[nH]ccc21
InChIInChI=1S/C14H17N5O/c1-16-9-5-3-2-4-6-10(9)19-11-7-8-17-14(20)12(11)13(15)18-19/h7-10H,2-6H2,(H2,15,18)(H,17,20)/t9-,10+/m1/s1
InChIKeyXCMXNINZBDRXQR-ZJUUUORDSA-N
MW271.32 g/mol
LogP2.10
Rot. Bonds1

About 3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one

3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 140742531) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID140742531
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILES[C-]#[N+][C@@H]1CCCCC[C@@H]1n1nc(N)c2c(=O)[nH]ccc21
InChIInChI=1S/C14H17N5O/c1-16-9-5-3-2-4-6-10(9)19-11-7-8-17-14(20)12(11)13(15)18-19/h7-10H,2-6H2,(H2,15,18)(H,17,20)/t9-,10+/m1/s1
InChIKeyXCMXNINZBDRXQR-ZJUUUORDSA-N
XLogP2.10
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one with MolForge

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Related Compounds

3-amino-1-[(1S,2S)-2-methylcyclopentyl]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137217642
2-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)cyclopentane-1-carbonitrile
CID 137100719
3-amino-1-piperidin-4-yl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 142728717
1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 140742533
3-[[2-(3-hydroxy-2,2-dimethylpropyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-1-[(1S,2S)-2-isocyanocyclohexyl]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 140742494
3-(1-cyclopentyl-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl)benzamide
CID 137010699
(2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217541
3-[(E)-1-amino-3-iminoprop-1-en-2-yl]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 136949896
[3-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-5-fluorophenyl]methyl carbamate
CID 136639318
cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136950868
3-(4-aminosulfanylphenyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,3-c]pyridin-4-one;dihydrate
CID 162338575
cis-(1S,2S)-2-[3-[4-(methylsulfonimidoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137026594

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one (CID 140742531) is 3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one is [C-]#[N+][C@@H]1CCCCC[C@@H]1n1nc(N)c2c(=O)[nH]ccc21.
What is the InChIKey of 3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is XCMXNINZBDRXQR-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H17N5O/c1-16-9-5-3-2-4-6-10(9)19-11-7-8-17-14(20)12(11)13(15)18-19/h7-10H,2-6H2,(H2,15,18)(H,17,20)/t9-,10+/m1/s1.
What are the key properties of 3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one?
3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 271.32 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(1S,2R)-2-isocyanocycloheptyl]-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 140742531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).