CID 89038333

C17H12BCl3N4O2 — CID 89038333

IUPAC—
SMILES[B]C1=NN(c2ncccc2Cl)C(C(=O)Nc2c(Cl)cc(Cl)cc2C(C)=O)C1
InChIInChI=1S/C17H12BCl3N4O2/c1-8(26)10-5-9(19)6-12(21)15(10)23-17(27)13-7-14(18)24-25(13)16-11(20)3-2-4-22-16/h2-6,13H,7H2,1H3,(H,23,27)
InChIKeyCGQIANFDVKVMLM-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.94
Rot. Bonds4

About CID 89038333

CID 89038333 (PubChem CID 89038333) has the molecular formula C17H12BCl3N4O2 and a molecular weight of 421.48 g/mol.

Molecular Properties

Compound NameCID 89038333
PubChem CID89038333
Molecular FormulaC17H12BCl3N4O2
Molecular Weight421.48 g/mol
Exact Mass420.01
IUPAC Name—
SMILES[B]C1=NN(c2ncccc2Cl)C(C(=O)Nc2c(Cl)cc(Cl)cc2C(C)=O)C1
InChIInChI=1S/C17H12BCl3N4O2/c1-8(26)10-5-9(19)6-12(21)15(10)23-17(27)13-7-14(18)24-25(13)16-11(20)3-2-4-22-16/h2-6,13H,7H2,1H3,(H,23,27)
InChIKeyCGQIANFDVKVMLM-UHFFFAOYSA-N
XLogP3.94
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 88848968
CID 88848968
CID 89038312
CID 89038312
[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate
CID 87205704
5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide
CID 70863203
pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate
CID 87205717
methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate
CID 89231301
pyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate
CID 87205758
2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl chloride
CID 175324112
ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate
CID 166154467
2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid
CID 86650914
2-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)phenyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]-3,4-dihydropyrazole-3-carboxamide
CID 88855737
1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(1-cyclopropylethylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507428

Frequently Asked Questions

What is the IUPAC name of CID 89038333?
The IUPAC name of CID 89038333 (CID 89038333) is not available.
What is the SMILES notation for CID 89038333?
The canonical SMILES for CID 89038333 is [B]C1=NN(c2ncccc2Cl)C(C(=O)Nc2c(Cl)cc(Cl)cc2C(C)=O)C1.
What is the InChIKey of CID 89038333?
The InChIKey is CGQIANFDVKVMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BCl3N4O2/c1-8(26)10-5-9(19)6-12(21)15(10)23-17(27)13-7-14(18)24-25(13)16-11(20)3-2-4-22-16/h2-6,13H,7H2,1H3,(H,23,27).
What are the key properties of CID 89038333?
CID 89038333 has a molecular weight of 421.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89038333 is sourced from PubChem (CID 89038333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).