(4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone

C15H18ClN7O — CID 167747172

IUPAC(4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
SMILESCc1nnc(N2C3CCC2CN(C(=O)c2[nH]ncc2Cl)C3)nc1C
InChIInChI=1S/C15H18ClN7O/c1-8-9(2)19-21-15(18-8)23-10-3-4-11(23)7-22(6-10)14(24)13-12(16)5-17-20-13/h5,10-11H,3-4,6-7H2,1-2H3,(H,17,20)
InChIKeyDREJOSPYGRJTJC-UHFFFAOYSA-N
MW347.81 g/mol
LogP1.36
Rot. Bonds2

About (4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone

(4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone (PubChem CID 167747172) has the molecular formula C15H18ClN7O and a molecular weight of 347.81 g/mol. Its IUPAC name is (4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
PubChem CID167747172
Molecular FormulaC15H18ClN7O
Molecular Weight347.81 g/mol
Exact Mass347.13
IUPAC Name(4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
SMILESCc1nnc(N2C3CCC2CN(C(=O)c2[nH]ncc2Cl)C3)nc1C
InChIInChI=1S/C15H18ClN7O/c1-8-9(2)19-21-15(18-8)23-10-3-4-11(23)7-22(6-10)14(24)13-12(16)5-17-20-13/h5,10-11H,3-4,6-7H2,1-2H3,(H,17,20)
InChIKeyDREJOSPYGRJTJC-UHFFFAOYSA-N
XLogP1.36
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
The IUPAC name of (4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone (CID 167747172) is (4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone.
What is the SMILES notation for (4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
The canonical SMILES for (4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone is Cc1nnc(N2C3CCC2CN(C(=O)c2[nH]ncc2Cl)C3)nc1C.
What is the InChIKey of (4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
The InChIKey is DREJOSPYGRJTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN7O/c1-8-9(2)19-21-15(18-8)23-10-3-4-11(23)7-22(6-10)14(24)13-12(16)5-17-20-13/h5,10-11H,3-4,6-7H2,1-2H3,(H,17,20).
What are the key properties of (4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
(4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone has a molecular weight of 347.81 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrazol-5-yl)-[8-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone is sourced from PubChem (CID 167747172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).