N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide

C18H29N7O — CID 91768343

IUPACN-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
SMILESCCn1nc(C)c(C(=O)NC2CC(c3nnc(CN(C)C)n3C)C2)c1C
InChIInChI=1S/C18H29N7O/c1-7-25-12(3)16(11(2)22-25)18(26)19-14-8-13(9-14)17-21-20-15(24(17)6)10-23(4)5/h13-14H,7-10H2,1-6H3,(H,19,26)
InChIKeyWYSCFZSUPYFWRO-UHFFFAOYSA-N
MW359.48 g/mol
LogP1.39
Rot. Bonds6

About N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide

N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 91768343) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
PubChem CID91768343
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC NameN-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
SMILESCCn1nc(C)c(C(=O)NC2CC(c3nnc(CN(C)C)n3C)C2)c1C
InChIInChI=1S/C18H29N7O/c1-7-25-12(3)16(11(2)22-25)18(26)19-14-8-13(9-14)17-21-20-15(24(17)6)10-23(4)5/h13-14H,7-10H2,1-6H3,(H,19,26)
InChIKeyWYSCFZSUPYFWRO-UHFFFAOYSA-N
XLogP1.39
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide (CID 91768343) is N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide is CCn1nc(C)c(C(=O)NC2CC(c3nnc(CN(C)C)n3C)C2)c1C.
What is the InChIKey of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is WYSCFZSUPYFWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-7-25-12(3)16(11(2)22-25)18(26)19-14-8-13(9-14)17-21-20-15(24(17)6)10-23(4)5/h13-14H,7-10H2,1-6H3,(H,19,26).
What are the key properties of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 359.48 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 91768343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).