CID 89038312

C18H16B2ClN5O2 — CID 89038312

IUPAC—
SMILES[B]C1=NN(c2ncccc2Cl)C(C(=O)Nc2c(C)cc([B])cc2C(=O)NC)C1
InChIInChI=1S/C18H16B2ClN5O2/c1-9-6-10(19)7-11(17(27)22-2)15(9)24-18(28)13-8-14(20)25-26(13)16-12(21)4-3-5-23-16/h3-7,13H,8H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyLQTIABCDCOADAF-UHFFFAOYSA-N
MW391.44 g/mol
LogP0.90
Rot. Bonds4

About CID 89038312

CID 89038312 (PubChem CID 89038312) has the molecular formula C18H16B2ClN5O2 and a molecular weight of 391.44 g/mol.

Molecular Properties

Compound NameCID 89038312
PubChem CID89038312
Molecular FormulaC18H16B2ClN5O2
Molecular Weight391.44 g/mol
Exact Mass391.12
IUPAC Name—
SMILES[B]C1=NN(c2ncccc2Cl)C(C(=O)Nc2c(C)cc([B])cc2C(=O)NC)C1
InChIInChI=1S/C18H16B2ClN5O2/c1-9-6-10(19)7-11(17(27)22-2)15(9)24-18(28)13-8-14(20)25-26(13)16-12(21)4-3-5-23-16/h3-7,13H,8H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyLQTIABCDCOADAF-UHFFFAOYSA-N
XLogP0.90
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 50.90
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

CID 88848968
CID 88848968
CID 89038333
CID 89038333
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
[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate
CID 87205704
2-(3-chloro-2-pyridinyl)-N-[2,4-dimethyl-6-(methylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 59757146
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
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
3-(acetamidomethyl)-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 50905436
4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide
CID 170206423
4-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide
CID 170356680
1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide
CID 147588212
ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate
CID 166154467

Frequently Asked Questions

What is the IUPAC name of CID 89038312?
The IUPAC name of CID 89038312 (CID 89038312) is not available.
What is the SMILES notation for CID 89038312?
The canonical SMILES for CID 89038312 is [B]C1=NN(c2ncccc2Cl)C(C(=O)Nc2c(C)cc([B])cc2C(=O)NC)C1.
What is the InChIKey of CID 89038312?
The InChIKey is LQTIABCDCOADAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16B2ClN5O2/c1-9-6-10(19)7-11(17(27)22-2)15(9)24-18(28)13-8-14(20)25-26(13)16-12(21)4-3-5-23-16/h3-7,13H,8H2,1-2H3,(H,22,27)(H,24,28).
What are the key properties of CID 89038312?
CID 89038312 has a molecular weight of 391.44 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89038312 is sourced from PubChem (CID 89038312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).