1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide

C19H29N7O2 — CID 25274681

IUPAC1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCCN(CC)C(=O)Cn1cc(C(=O)N(C)Cc2n[nH]c3c2CCCCC3)nn1
InChIInChI=1S/C19H29N7O2/c1-4-25(5-2)18(27)13-26-12-17(22-23-26)19(28)24(3)11-16-14-9-7-6-8-10-15(14)20-21-16/h12H,4-11,13H2,1-3H3,(H,20,21)
InChIKeyHJNVYQVHCJESGP-UHFFFAOYSA-N
MW387.49 g/mol
LogP1.41
Rot. Bonds7

About 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide

1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide (PubChem CID 25274681) has the molecular formula C19H29N7O2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide
PubChem CID25274681
Molecular FormulaC19H29N7O2
Molecular Weight387.49 g/mol
Exact Mass387.24
IUPAC Name1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCCN(CC)C(=O)Cn1cc(C(=O)N(C)Cc2n[nH]c3c2CCCCC3)nn1
InChIInChI=1S/C19H29N7O2/c1-4-25(5-2)18(27)13-26-12-17(22-23-26)19(28)24(3)11-16-14-9-7-6-8-10-15(14)20-21-16/h12H,4-11,13H2,1-3H3,(H,20,21)
InChIKeyHJNVYQVHCJESGP-UHFFFAOYSA-N
XLogP1.41
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide (CID 25274681) is 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide is CCN(CC)C(=O)Cn1cc(C(=O)N(C)Cc2n[nH]c3c2CCCCC3)nn1.
What is the InChIKey of 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide?
The InChIKey is HJNVYQVHCJESGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2/c1-4-25(5-2)18(27)13-26-12-17(22-23-26)19(28)24(3)11-16-14-9-7-6-8-10-15(14)20-21-16/h12H,4-11,13H2,1-3H3,(H,20,21).
What are the key properties of 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide?
1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide has a molecular weight of 387.49 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 25274681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).