N-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C15H22N6O — CID 50957112

IUPACN-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCn1cncc1CNC(=O)c1cc2n(n1)CCCN(C)C2
InChIInChI=1S/C15H22N6O/c1-3-20-11-16-8-13(20)9-17-15(22)14-7-12-10-19(2)5-4-6-21(12)18-14/h7-8,11H,3-6,9-10H2,1-2H3,(H,17,22)
InChIKeyZNBWNYURYNUILR-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.87
Rot. Bonds4

About N-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 50957112) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is N-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID50957112
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC NameN-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCCn1cncc1CNC(=O)c1cc2n(n1)CCCN(C)C2
InChIInChI=1S/C15H22N6O/c1-3-20-11-16-8-13(20)9-17-15(22)14-7-12-10-19(2)5-4-6-21(12)18-14/h7-8,11H,3-6,9-10H2,1-2H3,(H,17,22)
InChIKeyZNBWNYURYNUILR-UHFFFAOYSA-N
XLogP0.87
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 50957112) is N-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCn1cncc1CNC(=O)c1cc2n(n1)CCCN(C)C2.
What is the InChIKey of N-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is ZNBWNYURYNUILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c1-3-20-11-16-8-13(20)9-17-15(22)14-7-12-10-19(2)5-4-6-21(12)18-14/h7-8,11H,3-6,9-10H2,1-2H3,(H,17,22).
What are the key properties of N-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 302.38 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 50957112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).