[4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid

C22H25BN6O — CID 140732476

IUPAC[4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(c2cnc3nc(-c4cnn(Cc5ccccc5)c4)[nH]c3c2)CC1
InChIInChI=1S/C22H25BN6O/c1-23(30)28-9-7-17(8-10-28)18-11-20-22(24-12-18)27-21(26-20)19-13-25-29(15-19)14-16-5-3-2-4-6-16/h2-6,11-13,15,17,30H,7-10,14H2,1H3,(H,24,26,27)
InChIKeyMPNRPOIDCBAXQV-UHFFFAOYSA-N
MW400.30 g/mol
LogP3.16
Rot. Bonds5

About [4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid

[4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid (PubChem CID 140732476) has the molecular formula C22H25BN6O and a molecular weight of 400.30 g/mol. Its IUPAC name is [4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid
PubChem CID140732476
Molecular FormulaC22H25BN6O
Molecular Weight400.30 g/mol
Exact Mass400.22
IUPAC Name[4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(c2cnc3nc(-c4cnn(Cc5ccccc5)c4)[nH]c3c2)CC1
InChIInChI=1S/C22H25BN6O/c1-23(30)28-9-7-17(8-10-28)18-11-20-22(24-12-18)27-21(26-20)19-13-25-29(15-19)14-16-5-3-2-4-6-16/h2-6,11-13,15,17,30H,7-10,14H2,1H3,(H,24,26,27)
InChIKeyMPNRPOIDCBAXQV-UHFFFAOYSA-N
XLogP3.16
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one
CID 46913175
(1-benzylpyrazol-4-yl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 70718443
[4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569911
3-[4-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]pyrrolidine-1-carbaldehyde
CID 145062838
6-(1-benzylpyrazol-4-yl)-5-methylmorpholin-3-one
CID 139343744
8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
CID 11493754
6-(1-benzylpyrazol-4-yl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11326776
8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione
CID 11524593
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425967
6-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine
CID 60731660
(6-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 118391340
[4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 62770459

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid (CID 140732476) is [4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(c2cnc3nc(-c4cnn(Cc5ccccc5)c4)[nH]c3c2)CC1.
What is the InChIKey of [4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid?
The InChIKey is MPNRPOIDCBAXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BN6O/c1-23(30)28-9-7-17(8-10-28)18-11-20-22(24-12-18)27-21(26-20)19-13-25-29(15-19)14-16-5-3-2-4-6-16/h2-6,11-13,15,17,30H,7-10,14H2,1H3,(H,24,26,27).
What are the key properties of [4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid?
[4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid has a molecular weight of 400.30 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-benzylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 140732476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).