5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

C17H25N7O — CID 131670386

IUPAC5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESCC(C)NC(=O)c1nnc2n1CC1CN(Cc3cnn(C)c3)CC1C2
InChIInChI=1S/C17H25N7O/c1-11(2)19-17(25)16-21-20-15-4-13-8-23(9-14(13)10-24(15)16)7-12-5-18-22(3)6-12/h5-6,11,13-14H,4,7-10H2,1-3H3,(H,19,25)
InChIKeyPISBSNXNUBZQMM-UHFFFAOYSA-N
MW343.44 g/mol
LogP0.45
Rot. Bonds4

About 5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (PubChem CID 131670386) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.

Molecular Properties

Compound Name5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
PubChem CID131670386
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESCC(C)NC(=O)c1nnc2n1CC1CN(Cc3cnn(C)c3)CC1C2
InChIInChI=1S/C17H25N7O/c1-11(2)19-17(25)16-21-20-15-4-13-8-23(9-14(13)10-24(15)16)7-12-5-18-22(3)6-12/h5-6,11,13-14H,4,7-10H2,1-3H3,(H,19,25)
InChIKeyPISBSNXNUBZQMM-UHFFFAOYSA-N
XLogP0.45
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The IUPAC name of 5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (CID 131670386) is 5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.
What is the SMILES notation for 5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The canonical SMILES for 5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is CC(C)NC(=O)c1nnc2n1CC1CN(Cc3cnn(C)c3)CC1C2.
What is the InChIKey of 5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The InChIKey is PISBSNXNUBZQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c1-11(2)19-17(25)16-21-20-15-4-13-8-23(9-14(13)10-24(15)16)7-12-5-18-22(3)6-12/h5-6,11,13-14H,4,7-10H2,1-3H3,(H,19,25).
What are the key properties of 5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide has a molecular weight of 343.44 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is sourced from PubChem (CID 131670386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).