(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone

C18H28N6O2 — CID 46987213

IUPAC(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
SMILESCCn1nc(C(C)C)cc1C(=O)N1CCC(Cn2cc(CO)nn2)CC1
InChIInChI=1S/C18H28N6O2/c1-4-24-17(9-16(20-24)13(2)3)18(26)22-7-5-14(6-8-22)10-23-11-15(12-25)19-21-23/h9,11,13-14,25H,4-8,10,12H2,1-3H3
InChIKeyBMUFBIOCGMPFPZ-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.66
Rot. Bonds6

About (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone

(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 46987213) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID46987213
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
SMILESCCn1nc(C(C)C)cc1C(=O)N1CCC(Cn2cc(CO)nn2)CC1
InChIInChI=1S/C18H28N6O2/c1-4-24-17(9-16(20-24)13(2)3)18(26)22-7-5-14(6-8-22)10-23-11-15(12-25)19-21-23/h9,11,13-14,25H,4-8,10,12H2,1-3H3
InChIKeyBMUFBIOCGMPFPZ-UHFFFAOYSA-N
XLogP1.66
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S*,4S*)-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(1-piperidinyl)-3-pyrrolidinol
CID 72896555
{1-[(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}methanol
CID 28641930
4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]piperidine
CID 29124389
{1-[1-(1,5-Dimethyl-1H-pyrazole-3-carbonyl)azetidin-3-YL]-1H-1,2,3-triazol-4-YL}methanol
CID 132333643
N,2,5-trimethyl-N-[(3S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]pyrazole-3-carboxamide
CID 164640003
trans-1-{[3-(difluoromethyl)-1-methyl-1H-pyrazol-5-yl]carbonyl}-4-(2-pyrazinylmethyl)-3-pyrrolidinol
CID 135091849
[4-[4-(2-Aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 154891358
(3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 16671761
(3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 46952371
4-(4-isobutyl-1H-1,2,3-triazol-1-yl)-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine
CID 46983182
1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(4-isobutyl-1H-1,2,3-triazol-1-yl)piperidine
CID 46988108
2-(1-{1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol
CID 46999536

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone (CID 46987213) is (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone is CCn1nc(C(C)C)cc1C(=O)N1CCC(Cn2cc(CO)nn2)CC1.
What is the InChIKey of (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is BMUFBIOCGMPFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-4-24-17(9-16(20-24)13(2)3)18(26)22-7-5-14(6-8-22)10-23-11-15(12-25)19-21-23/h9,11,13-14,25H,4-8,10,12H2,1-3H3.
What are the key properties of (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 360.46 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 46987213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).