1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

C20H33N7O — CID 72853231

IUPAC1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)CCc2n[nH]c(C)c2C)CC1
InChIInChI=1S/C20H33N7O/c1-6-27-18(13-25(4)5)23-24-20(27)16-9-11-26(12-10-16)19(28)8-7-17-14(2)15(3)21-22-17/h16H,6-13H2,1-5H3,(H,21,22)
InChIKeySVAVGZDENOHORS-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.04
Rot. Bonds7

About 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one (PubChem CID 72853231) has the molecular formula C20H33N7O and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
PubChem CID72853231
Molecular FormulaC20H33N7O
Molecular Weight387.53 g/mol
Exact Mass387.27
IUPAC Name1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)CCc2n[nH]c(C)c2C)CC1
InChIInChI=1S/C20H33N7O/c1-6-27-18(13-25(4)5)23-24-20(27)16-9-11-26(12-10-16)19(28)8-7-17-14(2)15(3)21-22-17/h16H,6-13H2,1-5H3,(H,21,22)
InChIKeySVAVGZDENOHORS-UHFFFAOYSA-N
XLogP2.04
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one (CID 72853231) is 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one is CCn1c(CN(C)C)nnc1C1CCN(C(=O)CCc2n[nH]c(C)c2C)CC1.
What is the InChIKey of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The InChIKey is SVAVGZDENOHORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O/c1-6-27-18(13-25(4)5)23-24-20(27)16-9-11-26(12-10-16)19(28)8-7-17-14(2)15(3)21-22-17/h16H,6-13H2,1-5H3,(H,21,22).
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one has a molecular weight of 387.53 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one is sourced from PubChem (CID 72853231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).