N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

C25H22BN5O2 — CID 122182052

IUPACN-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
SMILESCN(C(=O)c1cc(-c2ccccn2)n[nH]1)c1ccc(OCB2C=Cc3ccccc3N2)cc1
InChIInChI=1S/C25H22BN5O2/c1-31(25(32)24-16-23(29-30-24)22-8-4-5-15-27-22)19-9-11-20(12-10-19)33-17-26-14-13-18-6-2-3-7-21(18)28-26/h2-16,28H,17H2,1H3,(H,29,30)
InChIKeyMYTNPSGFCIPNAD-UHFFFAOYSA-N
MW435.30 g/mol
LogP4.34
Rot. Bonds6

About N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide (PubChem CID 122182052) has the molecular formula C25H22BN5O2 and a molecular weight of 435.30 g/mol. Its IUPAC name is N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
PubChem CID122182052
Molecular FormulaC25H22BN5O2
Molecular Weight435.30 g/mol
Exact Mass435.19
IUPAC NameN-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
SMILESCN(C(=O)c1cc(-c2ccccn2)n[nH]1)c1ccc(OCB2C=Cc3ccccc3N2)cc1
InChIInChI=1S/C25H22BN5O2/c1-31(25(32)24-16-23(29-30-24)22-8-4-5-15-27-22)19-9-11-20(12-10-19)33-17-26-14-13-18-6-2-3-7-21(18)28-26/h2-16,28H,17H2,1H3,(H,29,30)
InChIKeyMYTNPSGFCIPNAD-UHFFFAOYSA-N
XLogP4.34
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dihydro-2-(4-methoxyphenyl)-3H-pyrazolo(4,3-c)quinolin-3-one
CID 100812
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3-(2-(Benzyloxy)phenyl)-N'-(3-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 9560074
(5-methoxy-6-pyridin-4-yl-1~{H}-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 162679119
N-methyl-3-pyridin-4-yl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 56596227
N-methyl-3-pyridin-2-yl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 56596231
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CID 57394348
N-methyl-3-pyridin-3-yl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 67124352
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-one
CID 122600584
(6S)-6-benzyl-1-(1H-indazol-6-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600919
N-[2-[(2S)-2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 156869986
(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide (CID 122182052) is N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide is CN(C(=O)c1cc(-c2ccccn2)n[nH]1)c1ccc(OCB2C=Cc3ccccc3N2)cc1.
What is the InChIKey of N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide?
The InChIKey is MYTNPSGFCIPNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BN5O2/c1-31(25(32)24-16-23(29-30-24)22-8-4-5-15-27-22)19-9-11-20(12-10-19)33-17-26-14-13-18-6-2-3-7-21(18)28-26/h2-16,28H,17H2,1H3,(H,29,30).
What are the key properties of N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide?
N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide has a molecular weight of 435.30 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 122182052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).