CID 174031818

C26H16B11N5O3 — CID 174031818

IUPAC—
SMILES[B]C1([B])C([B])([B])C([B])([B])C([B])(c2ccc(-c3cc(=O)n4[nH]c(-c5nccnc5C)c(C(=O)OCC)c4n3)cc2)C([B])([B])C1([B])[B]
InChIInChI=1S/C26H16B11N5O3/c1-3-45-20(44)16-18(17-11(2)38-8-9-39-17)41-42-15(43)10-14(40-19(16)42)12-4-6-13(7-5-12)21(27)22(28,29)24(32,33)26(36,37)25(34,35)23(21,30)31/h4-10,41H,3H2,1-2H3
InChIKeyHAUKQWYUALDJKX-UHFFFAOYSA-N
MW565.38 g/mol
LogP-0.72
Rot. Bonds5

About CID 174031818

CID 174031818 (PubChem CID 174031818) has the molecular formula C26H16B11N5O3 and a molecular weight of 565.38 g/mol.

Molecular Properties

Compound NameCID 174031818
PubChem CID174031818
Molecular FormulaC26H16B11N5O3
Molecular Weight565.38 g/mol
Exact Mass567.23
IUPAC Name—
SMILES[B]C1([B])C([B])([B])C([B])([B])C([B])(c2ccc(-c3cc(=O)n4[nH]c(-c5nccnc5C)c(C(=O)OCC)c4n3)cc2)C([B])([B])C1([B])[B]
InChIInChI=1S/C26H16B11N5O3/c1-3-45-20(44)16-18(17-11(2)38-8-9-39-17)41-42-15(43)10-14(40-19(16)42)12-4-6-13(7-5-12)21(27)22(28,29)24(32,33)26(36,37)25(34,35)23(21,30)31/h4-10,41H,3H2,1-2H3
InChIKeyHAUKQWYUALDJKX-UHFFFAOYSA-N
XLogP-0.72
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.38
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 66974750
3-[(2S,3S)-3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 164852371
3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 164852319
ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67095557
ethyl 5-(1-ethylindazol-5-yl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 90111302
ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 66974735
ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 26597179
2-(4-methoxyphenyl)-3-methyl-5-(6-methyl-3-pyridinyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98077329
ethyl 5-[4-(1,1-difluoroprop-2-enyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 162614062
ethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 95144945
ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 90110858
ethyl 1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 4083925

Frequently Asked Questions

What is the IUPAC name of CID 174031818?
The IUPAC name of CID 174031818 (CID 174031818) is not available.
What is the SMILES notation for CID 174031818?
The canonical SMILES for CID 174031818 is [B]C1([B])C([B])([B])C([B])([B])C([B])(c2ccc(-c3cc(=O)n4[nH]c(-c5nccnc5C)c(C(=O)OCC)c4n3)cc2)C([B])([B])C1([B])[B].
What is the InChIKey of CID 174031818?
The InChIKey is HAUKQWYUALDJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16B11N5O3/c1-3-45-20(44)16-18(17-11(2)38-8-9-39-17)41-42-15(43)10-14(40-19(16)42)12-4-6-13(7-5-12)21(27)22(28,29)24(32,33)26(36,37)25(34,35)23(21,30)31/h4-10,41H,3H2,1-2H3.
What are the key properties of CID 174031818?
CID 174031818 has a molecular weight of 565.38 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174031818 is sourced from PubChem (CID 174031818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).