CID 174065059

C9H11B2N3O — CID 174065059

IUPAC—
SMILES[B]C(=O)N1CCC(n2cc([B])cn2)CC1
InChIInChI=1S/C9H11B2N3O/c10-7-5-12-14(6-7)8-1-3-13(4-2-8)9(11)15/h5-6,8H,1-4H2
InChIKeyNOCBDTLWAFTZOM-UHFFFAOYSA-N
MW198.83 g/mol
LogP-0.40
Rot. Bonds1

About CID 174065059

CID 174065059 (PubChem CID 174065059) has the molecular formula C9H11B2N3O and a molecular weight of 198.83 g/mol.

Molecular Properties

Compound NameCID 174065059
PubChem CID174065059
Molecular FormulaC9H11B2N3O
Molecular Weight198.83 g/mol
Exact Mass199.11
IUPAC Name—
SMILES[B]C(=O)N1CCC(n2cc([B])cn2)CC1
InChIInChI=1S/C9H11B2N3O/c10-7-5-12-14(6-7)8-1-3-13(4-2-8)9(11)15/h5-6,8H,1-4H2
InChIKeyNOCBDTLWAFTZOM-UHFFFAOYSA-N
XLogP-0.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.83
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[4-(4-hydroxypyrazol-1-yl)piperidin-1-yl]methanone
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4-(4-bromopyrazol-1-yl)piperidine-1-carboxylic acid
CID 67027237
4-(4-prop-2-enoylpyrazol-1-yl)piperidine-1-carboxylic acid
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1-[4-[4-(2-chloropyrimidin-5-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 178082262
N-[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]acetamide
CID 130377121
(1-methylcyclobutyl)-[4-(4-methylsulfanylpyrazol-1-yl)piperidin-1-yl]methanone
CID 155710325
2-methylsulfanyl-1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]ethanone
CID 156511021
4-(4-chloropyrazol-1-yl)-N-(4-hydroxycyclohexyl)piperidine-1-carboxamide
CID 110018779
1-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyrazole-4-carboxylic acid
CID 95804209
benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate
CID 156613475
(2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119782602
1-[4-[4-[4-(2-hydroxyethyl)phenyl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 166637826

Frequently Asked Questions

What is the IUPAC name of CID 174065059?
The IUPAC name of CID 174065059 (CID 174065059) is not available.
What is the SMILES notation for CID 174065059?
The canonical SMILES for CID 174065059 is [B]C(=O)N1CCC(n2cc([B])cn2)CC1.
What is the InChIKey of CID 174065059?
The InChIKey is NOCBDTLWAFTZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11B2N3O/c10-7-5-12-14(6-7)8-1-3-13(4-2-8)9(11)15/h5-6,8H,1-4H2.
What are the key properties of CID 174065059?
CID 174065059 has a molecular weight of 198.83 g/mol, XLogP of -0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174065059 is sourced from PubChem (CID 174065059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).