4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid

C17H17ClN6O2 — CID 90030574

IUPAC4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCC(c2cccc(-n3ncc4cnc(Cl)cc43)n2)CN1
InChIInChI=1S/C17H17ClN6O2/c18-15-7-14-12(8-19-15)10-21-24(14)16-5-1-4-13(22-16)11-3-2-6-23(17(25)26)20-9-11/h1,4-5,7-8,10-11,20H,2-3,6,9H2,(H,25,26)
InChIKeyLUWMVALTMCHKNR-UHFFFAOYSA-N
MW372.82 g/mol
LogP2.83
Rot. Bonds2

About 4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid

4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid (PubChem CID 90030574) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is 4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid
PubChem CID90030574
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Name4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCC(c2cccc(-n3ncc4cnc(Cl)cc43)n2)CN1
InChIInChI=1S/C17H17ClN6O2/c18-15-7-14-12(8-19-15)10-21-24(14)16-5-1-4-13(22-16)11-3-2-6-23(17(25)26)20-9-11/h1,4-5,7-8,10-11,20H,2-3,6,9H2,(H,25,26)
InChIKeyLUWMVALTMCHKNR-UHFFFAOYSA-N
XLogP2.83
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-1-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]piperidin-3-yl]carbamate
CID 86707103
1-[6-[1-(6-cyclopropyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone
CID 118663810
6-chloro-1-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridine
CID 169489359
5-cyclopropyl-1-pyridin-2-ylpyrazole-4-carboxylic acid
CID 28606397
6-[1-(6-piperazin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridin-6-yl]pyrazine-2-carbaldehyde
CID 141385310
1-[6-[6-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]azetidin-3-ol
CID 72714760
6-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrazolo[4,3-c]pyridine
CID 175943834
3-(6-piperidin-3-yl-2-pyridinyl)-1,3-oxazolidin-2-one
CID 73439950
tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate
CID 86707042
cyclopentyl-[(3R)-3-(6-imidazol-1-yl-2-pyridinyl)piperidin-1-yl]methanone
CID 95838424
6-chloro-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine
CID 166460362
[4-[6-(1-benzylpiperidin-3-yl)-2-pyridinyl]phenyl]methanol
CID 110249251

Frequently Asked Questions

What is the IUPAC name of 4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid?
The IUPAC name of 4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid (CID 90030574) is 4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid.
What is the SMILES notation for 4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid?
The canonical SMILES for 4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid is O=C(O)N1CCCC(c2cccc(-n3ncc4cnc(Cl)cc43)n2)CN1.
What is the InChIKey of 4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid?
The InChIKey is LUWMVALTMCHKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2/c18-15-7-14-12(8-19-15)10-21-24(14)16-5-1-4-13(22-16)11-3-2-6-23(17(25)26)20-9-11/h1,4-5,7-8,10-11,20H,2-3,6,9H2,(H,25,26).
What are the key properties of 4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid?
4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid has a molecular weight of 372.82 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(6-chloropyrazolo[4,3-c]pyridin-1-yl)-2-pyridinyl]diazepane-1-carboxylic acid is sourced from PubChem (CID 90030574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).