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

C18H27N7O2 — CID 56902483

IUPAC1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)triazole-4-carboxamide
SMILESCCN(CC)C(=O)Cn1cc(C(=O)NCc2n[nH]c3c2CCCCC3)nn1
InChIInChI=1S/C18H27N7O2/c1-3-24(4-2)17(26)12-25-11-16(22-23-25)18(27)19-10-15-13-8-6-5-7-9-14(13)20-21-15/h11H,3-10,12H2,1-2H3,(H,19,27)(H,20,21)
InChIKeyVCWHVQIDTWDCFQ-UHFFFAOYSA-N
MW373.46 g/mol
LogP1.07
Rot. Bonds7

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

1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)triazole-4-carboxamide (PubChem CID 56902483) has the molecular formula C18H27N7O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)triazole-4-carboxamide
PubChem CID56902483
Molecular FormulaC18H27N7O2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Name1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)triazole-4-carboxamide
SMILESCCN(CC)C(=O)Cn1cc(C(=O)NCc2n[nH]c3c2CCCCC3)nn1
InChIInChI=1S/C18H27N7O2/c1-3-24(4-2)17(26)12-25-11-16(22-23-25)18(27)19-10-15-13-8-6-5-7-9-14(13)20-21-15/h11H,3-10,12H2,1-2H3,(H,19,27)(H,20,21)
InChIKeyVCWHVQIDTWDCFQ-UHFFFAOYSA-N
XLogP1.07
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.07
H-Bond Donors ≤ 52
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)triazole-4-carboxamide?
The IUPAC name of 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)triazole-4-carboxamide (CID 56902483) is 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)triazole-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)triazole-4-carboxamide?
The canonical SMILES for 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)triazole-4-carboxamide is CCN(CC)C(=O)Cn1cc(C(=O)NCc2n[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)triazole-4-carboxamide?
The InChIKey is VCWHVQIDTWDCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2/c1-3-24(4-2)17(26)12-25-11-16(22-23-25)18(27)19-10-15-13-8-6-5-7-9-14(13)20-21-15/h11H,3-10,12H2,1-2H3,(H,19,27)(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)triazole-4-carboxamide?
1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 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)triazole-4-carboxamide is sourced from PubChem (CID 56902483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).