5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile

C22H28BN5O4 — CID 164542994

IUPAC5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile
SMILESCCC1=C(CC)c2cc(Nc3[nH]ncc3C(N)=O)ccc2OB1O.N#CC1CCOCC1
InChIInChI=1S/C16H19BN4O3.C6H9NO/c1-3-10-11-7-9(20-16-12(15(18)22)8-19-21-16)5-6-14(11)24-17(23)13(10)4-2;7-5-6-1-3-8-4-2-6/h5-8,23H,3-4H2,1-2H3,(H2,18,22)(H2,19,20,21);6H,1-4H2
InChIKeyPIJWEBBXWMQNQU-UHFFFAOYSA-N
MW437.31 g/mol
LogP3.17
Rot. Bonds5

About 5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile

5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile (PubChem CID 164542994) has the molecular formula C22H28BN5O4 and a molecular weight of 437.31 g/mol. Its IUPAC name is 5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile.

Molecular Properties

Compound Name5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile
PubChem CID164542994
Molecular FormulaC22H28BN5O4
Molecular Weight437.31 g/mol
Exact Mass437.22
IUPAC Name5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile
SMILESCCC1=C(CC)c2cc(Nc3[nH]ncc3C(N)=O)ccc2OB1O.N#CC1CCOCC1
InChIInChI=1S/C16H19BN4O3.C6H9NO/c1-3-10-11-7-9(20-16-12(15(18)22)8-19-21-16)5-6-14(11)24-17(23)13(10)4-2;7-5-6-1-3-8-4-2-6/h5-8,23H,3-4H2,1-2H3,(H2,18,22)(H2,19,20,21);6H,1-4H2
InChIKeyPIJWEBBXWMQNQU-UHFFFAOYSA-N
XLogP3.17
TPSA146.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile
CID 164542719
1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013056
5-(3,4-dichloroanilino)-1H-pyrazole-4-carboxamide
CID 123557222
CID 164542945
CID 164542945
1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
CID 164542770
5-[4-(trifluoromethylsulfonyl)anilino]-1H-pyrazole-4-carboxamide
CID 89473446
5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide
CID 89464494
5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide
CID 123285570
1-[(2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-4-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164542810
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
1-[5-(oxan-4-yl)-1H-pyrazol-4-yl]ethanone
CID 105448069
1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013122

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile?
The IUPAC name of 5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile (CID 164542994) is 5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile.
What is the SMILES notation for 5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile?
The canonical SMILES for 5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile is CCC1=C(CC)c2cc(Nc3[nH]ncc3C(N)=O)ccc2OB1O.N#CC1CCOCC1.
What is the InChIKey of 5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile?
The InChIKey is PIJWEBBXWMQNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN4O3.C6H9NO/c1-3-10-11-7-9(20-16-12(15(18)22)8-19-21-16)5-6-14(11)24-17(23)13(10)4-2;7-5-6-1-3-8-4-2-6/h5-8,23H,3-4H2,1-2H3,(H2,18,22)(H2,19,20,21);6H,1-4H2.
What are the key properties of 5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile?
5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile has a molecular weight of 437.31 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile is sourced from PubChem (CID 164542994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).