[3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone

C19H30N6O — CID 46999071

IUPAC[3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
SMILESCCCCc1cn(CC2CCCN(C(=O)c3n[nH]c(CC)c3C)C2)nn1
InChIInChI=1S/C19H30N6O/c1-4-6-9-16-13-25(23-20-16)12-15-8-7-10-24(11-15)19(26)18-14(3)17(5-2)21-22-18/h13,15H,4-12H2,1-3H3,(H,21,22)
InChIKeyQVYTYBAPLQXGPN-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.77
Rot. Bonds7

About [3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone

[3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 46999071) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is [3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
PubChem CID46999071
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name[3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
SMILESCCCCc1cn(CC2CCCN(C(=O)c3n[nH]c(CC)c3C)C2)nn1
InChIInChI=1S/C19H30N6O/c1-4-6-9-16-13-25(23-20-16)12-15-8-7-10-24(11-15)19(26)18-14(3)17(5-2)21-22-18/h13,15H,4-12H2,1-3H3,(H,21,22)
InChIKeyQVYTYBAPLQXGPN-UHFFFAOYSA-N
XLogP2.77
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10022354, Example 59
CID 121279710
US10022354, Example 58
CID 132070185
US10022354, Example 165
CID 121279436
US10022354, Example 113
CID 121279595
US10022354, Example 238
CID 121279601
US10022354, Example 235
CID 121279628
US10022354, Example 112
CID 132070192
N-(2-methoxyethyl)-1-(3-methylbutyl)-5-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 26228853
US10022354, Example 233
CID 121279654
US10022354, Example 37
CID 121279685
US10022354, Example 162
CID 132070202
US10022354, Example 199
CID 132070221

Frequently Asked Questions

What is the IUPAC name of [3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone (CID 46999071) is [3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone is CCCCc1cn(CC2CCCN(C(=O)c3n[nH]c(CC)c3C)C2)nn1.
What is the InChIKey of [3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is QVYTYBAPLQXGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-4-6-9-16-13-25(23-20-16)12-15-8-7-10-24(11-15)19(26)18-14(3)17(5-2)21-22-18/h13,15H,4-12H2,1-3H3,(H,21,22).
What are the key properties of [3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
[3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 358.49 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 46999071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).