CID 178003052

C12H16BN3O2 — CID 178003052

IUPAC—
SMILES[B]CC#CCn1cc(NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H16BN3O2/c1-12(2,3)18-11(17)15-10-8-14-16(9-10)7-5-4-6-13/h8-9H,6-7H2,1-3H3,(H,15,17)
InChIKeyPMDOUUSIRCVHTI-UHFFFAOYSA-N
MW245.09 g/mol
LogP1.82
Rot. Bonds2

About CID 178003052

CID 178003052 (PubChem CID 178003052) has the molecular formula C12H16BN3O2 and a molecular weight of 245.09 g/mol.

Molecular Properties

Compound NameCID 178003052
PubChem CID178003052
Molecular FormulaC12H16BN3O2
Molecular Weight245.09 g/mol
Exact Mass245.13
IUPAC Name—
SMILES[B]CC#CCn1cc(NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H16BN3O2/c1-12(2,3)18-11(17)15-10-8-14-16(9-10)7-5-4-6-13/h8-9H,6-7H2,1-3H3,(H,15,17)
InChIKeyPMDOUUSIRCVHTI-UHFFFAOYSA-N
XLogP1.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.09
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-ethylpyrazol-4-yl)carbamate
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tert-butyl N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]carbamate
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2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid
CID 121207712
tert-butyl N-[4-[[1-(methoxymethyl)pyrazol-4-yl]carbamoyl]phenyl]carbamate
CID 126827802
tert-butyl N-[1-[(4-methyl-2-methylsulfonylpyrimidin-5-yl)methyl]pyrazol-4-yl]carbamate
CID 162520246
tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate
CID 131734075
tert-butyl N-[2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]ethyl]carbamate
CID 115606254
tert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate
CID 136558664
tert-butyl N-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]ethyl]carbamate
CID 115735732
CID 154687839
CID 154687839
[4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 3810996
tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate
CID 107239945

Frequently Asked Questions

What is the IUPAC name of CID 178003052?
The IUPAC name of CID 178003052 (CID 178003052) is not available.
What is the SMILES notation for CID 178003052?
The canonical SMILES for CID 178003052 is [B]CC#CCn1cc(NC(=O)OC(C)(C)C)cn1.
What is the InChIKey of CID 178003052?
The InChIKey is PMDOUUSIRCVHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BN3O2/c1-12(2,3)18-11(17)15-10-8-14-16(9-10)7-5-4-6-13/h8-9H,6-7H2,1-3H3,(H,15,17).
What are the key properties of CID 178003052?
CID 178003052 has a molecular weight of 245.09 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178003052 is sourced from PubChem (CID 178003052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).