ethyl 4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate

C18H31N5O2 — CID 45198677

IUPACethyl 4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(Cc3cnn(C)c3C)C2)CC1
InChIInChI=1S/C18H31N5O2/c1-4-25-18(24)23-10-8-22(9-11-23)17-6-5-7-21(14-17)13-16-12-19-20(3)15(16)2/h12,17H,4-11,13-14H2,1-3H3
InChIKeyJZSAXGCWTIQOMG-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.47
Rot. Bonds4

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

ethyl 4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 45198677) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is ethyl 4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID45198677
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Nameethyl 4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(Cc3cnn(C)c3C)C2)CC1
InChIInChI=1S/C18H31N5O2/c1-4-25-18(24)23-10-8-22(9-11-23)17-6-5-7-21(14-17)13-16-12-19-20(3)15(16)2/h12,17H,4-11,13-14H2,1-3H3
InChIKeyJZSAXGCWTIQOMG-UHFFFAOYSA-N
XLogP1.47
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US10030012, Example 12
CID 78318802
tert-butyl 3-(aminomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 71305923
methyl 3-[(3S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperazin-1-yl]propanoate
CID 97818996
tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 99606833
1,1,1-Trifluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 118098568
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 118098577
butyl 3-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175826175
{1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,3'-bipiperidin-4-yl}methanol
CID 45191499
2-[4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol
CID 56857138
4-{1-[(1-Ethyl-3-methyl-1H-pyrazol-4-YL)methyl]-4-fluoropiperidine-4-carbonyl}morpholine
CID 132443375
2-{1-(1-isopropyl-4-piperidinyl)-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol
CID 45171820
2-{1-(1-isopropyl-4-piperidinyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol
CID 45187474

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (CID 45198677) is ethyl 4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCCN(Cc3cnn(C)c3C)C2)CC1.
What is the InChIKey of ethyl 4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is JZSAXGCWTIQOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-4-25-18(24)23-10-8-22(9-11-23)17-6-5-7-21(14-17)13-16-12-19-20(3)15(16)2/h12,17H,4-11,13-14H2,1-3H3.
What are the key properties of ethyl 4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45198677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).