1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide

C19H17BF3N5O5 — CID 164542660

IUPAC1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2cc3c(c(OC(F)(F)F)c2)OB(O)C=C3)n1
InChIInChI=1S/C19H17BF3N5O5/c21-19(22,23)32-15-6-12(5-10-1-3-20(30)33-16(10)15)26-18-13(17(25)29)8-28(27-18)14-9-31-4-2-11(14)7-24/h1,3,5-6,8,11,14,30H,2,4,9H2,(H2,25,29)(H,26,27)/t11-,14+/m0/s1
InChIKeyHEPDKIJFYJDPHF-SMDDNHRTSA-N
MW463.18 g/mol
LogP2.15
Rot. Bonds5

About 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide

1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide (PubChem CID 164542660) has the molecular formula C19H17BF3N5O5 and a molecular weight of 463.18 g/mol. Its IUPAC name is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
PubChem CID164542660
Molecular FormulaC19H17BF3N5O5
Molecular Weight463.18 g/mol
Exact Mass463.13
IUPAC Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2cc3c(c(OC(F)(F)F)c2)OB(O)C=C3)n1
InChIInChI=1S/C19H17BF3N5O5/c21-19(22,23)32-15-6-12(5-10-1-3-20(30)33-16(10)15)26-18-13(17(25)29)8-28(27-18)14-9-31-4-2-11(14)7-24/h1,3,5-6,8,11,14,30H,2,4,9H2,(H2,25,29)(H,26,27)/t11-,14+/m0/s1
InChIKeyHEPDKIJFYJDPHF-SMDDNHRTSA-N
XLogP2.15
TPSA144.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.18
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 135125189
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 137660124
3-[(4-Chloro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide
CID 164542968
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470735
1-[4-(Cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537065
1-(2-Cyano-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazole-4-carboxamide
CID 71538765
N-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2944890
N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133801
1-(4-Cyanooxan-3-yl)-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 71535910
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90343574
1-[(3R)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 146229280
1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
CID 164542760

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide (CID 164542660) is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide is N#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2cc3c(c(OC(F)(F)F)c2)OB(O)C=C3)n1.
What is the InChIKey of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?
The InChIKey is HEPDKIJFYJDPHF-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H17BF3N5O5/c21-19(22,23)32-15-6-12(5-10-1-3-20(30)33-16(10)15)26-18-13(17(25)29)8-28(27-18)14-9-31-4-2-11(14)7-24/h1,3,5-6,8,11,14,30H,2,4,9H2,(H2,25,29)(H,26,27)/t11-,14+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide has a molecular weight of 463.18 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 164542660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).