N-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide

C17H25N7O — CID 128604817

IUPACN-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC=C(c3cn(C(C)C)nn3)CC2)n(C)n1
InChIInChI=1S/C17H25N7O/c1-12(2)24-11-15(19-21-24)14-6-5-8-23(9-7-14)17(25)18-16-10-13(3)20-22(16)4/h6,10-12H,5,7-9H2,1-4H3,(H,18,25)
InChIKeyBDCJAPAKITWQTN-UHFFFAOYSA-N
MW343.44 g/mol
LogP2.61
Rot. Bonds3

About N-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide

N-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide (PubChem CID 128604817) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is N-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide
PubChem CID128604817
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC NameN-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC=C(c3cn(C(C)C)nn3)CC2)n(C)n1
InChIInChI=1S/C17H25N7O/c1-12(2)24-11-15(19-21-24)14-6-5-8-23(9-7-14)17(25)18-16-10-13(3)20-22(16)4/h6,10-12H,5,7-9H2,1-4H3,(H,18,25)
InChIKeyBDCJAPAKITWQTN-UHFFFAOYSA-N
XLogP2.61
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide?
The IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide (CID 128604817) is N-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide.
What is the SMILES notation for N-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide?
The canonical SMILES for N-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide is Cc1cc(NC(=O)N2CCC=C(c3cn(C(C)C)nn3)CC2)n(C)n1.
What is the InChIKey of N-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide?
The InChIKey is BDCJAPAKITWQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c1-12(2)24-11-15(19-21-24)14-6-5-8-23(9-7-14)17(25)18-16-10-13(3)20-22(16)4/h6,10-12H,5,7-9H2,1-4H3,(H,18,25).
What are the key properties of N-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide?
N-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide has a molecular weight of 343.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylpyrazol-3-yl)-4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepine-1-carboxamide is sourced from PubChem (CID 128604817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).