1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine

C18H27N5 — CID 91660548

IUPAC1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine
SMILESCCn1nc(C)c(CN2CCN(Cc3ccncc3)CC2)c1C
InChIInChI=1S/C18H27N5/c1-4-23-16(3)18(15(2)20-23)14-22-11-9-21(10-12-22)13-17-5-7-19-8-6-17/h5-8H,4,9-14H2,1-3H3
InChIKeyWWRLFMSPPYKSRE-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.23
Rot. Bonds5

About 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine

1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine (PubChem CID 91660548) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine
PubChem CID91660548
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine
SMILESCCn1nc(C)c(CN2CCN(Cc3ccncc3)CC2)c1C
InChIInChI=1S/C18H27N5/c1-4-23-16(3)18(15(2)20-23)14-22-11-9-21(10-12-22)13-17-5-7-19-8-6-17/h5-8H,4,9-14H2,1-3H3
InChIKeyWWRLFMSPPYKSRE-UHFFFAOYSA-N
XLogP2.23
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazine
CID 92589587
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 55427240
2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride
CID 68596950
2-[(2R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 51905360
methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 26403501
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
CID 70786667
2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine
CID 59438255
(3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165418440
1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 112798075
6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octane
CID 97159669
2-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]pyrazine
CID 110226287

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
The IUPAC name of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine (CID 91660548) is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine.
What is the SMILES notation for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
The canonical SMILES for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine is CCn1nc(C)c(CN2CCN(Cc3ccncc3)CC2)c1C.
What is the InChIKey of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
The InChIKey is WWRLFMSPPYKSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-4-23-16(3)18(15(2)20-23)14-22-11-9-21(10-12-22)13-17-5-7-19-8-6-17/h5-8H,4,9-14H2,1-3H3.
What are the key properties of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine?
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine has a molecular weight of 313.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine is sourced from PubChem (CID 91660548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).