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

C20H34N6O — CID 56739951

IUPAC5-[[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(Cc3c(C)nn(C(C)C)c3C)CC2)nn(C)c1=O
InChIInChI=1S/C20H34N6O/c1-7-25-19(22-23(6)20(25)27)12-17-8-10-24(11-9-17)13-18-15(4)21-26(14(2)3)16(18)5/h14,17H,7-13H2,1-6H3
InChIKeyLFWRBAJUCKRPKC-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.45
Rot. Bonds6

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

5-[[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 56739951) has the molecular formula C20H34N6O and a molecular weight of 374.53 g/mol. Its IUPAC name is 5-[[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID56739951
Molecular FormulaC20H34N6O
Molecular Weight374.53 g/mol
Exact Mass374.28
IUPAC Name5-[[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(Cc3c(C)nn(C(C)C)c3C)CC2)nn(C)c1=O
InChIInChI=1S/C20H34N6O/c1-7-25-19(22-23(6)20(25)27)12-17-8-10-24(11-9-17)13-18-15(4)21-26(14(2)3)16(18)5/h14,17H,7-13H2,1-6H3
InChIKeyLFWRBAJUCKRPKC-UHFFFAOYSA-N
XLogP2.45
TPSA60.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-({1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methyl)-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56758245
4-ethyl-2-methyl-5-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56704334
4-ethyl-5-{1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56704583
5-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56717837
5-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56720275
4-ethyl-5-{1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56720619
4-ethyl-5-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56743383
4-(cyclohexylmethyl)-5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50957692
1-(3-Methylpiperidin-1-yl)-3-[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]propan-1-one
CID 50985080
1-[3-(4-Methylpiperidin-1-yl)propyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 51096028
1-Cyclohexyl-1-(cyclopropylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53574196
1-[(1-Ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)urea
CID 53580078

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 56739951) is 5-[[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCn1c(CC2CCN(Cc3c(C)nn(C(C)C)c3C)CC2)nn(C)c1=O.
What is the InChIKey of 5-[[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is LFWRBAJUCKRPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O/c1-7-25-19(22-23(6)20(25)27)12-17-8-10-24(11-9-17)13-18-15(4)21-26(14(2)3)16(18)5/h14,17H,7-13H2,1-6H3.
What are the key properties of 5-[[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-[[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 374.53 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56739951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).