1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea

C21H31N5O2 — CID 125444228

IUPAC1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea
SMILESCCN1CCC(N(C)C(=O)N[C@@H](C)c2cnn(-c3ccccc3OC)c2)CC1
InChIInChI=1S/C21H31N5O2/c1-5-25-12-10-18(11-13-25)24(3)21(27)23-16(2)17-14-22-26(15-17)19-8-6-7-9-20(19)28-4/h6-9,14-16,18H,5,10-13H2,1-4H3,(H,23,27)/t16-/m0/s1
InChIKeyWDCFKDJMSDETRG-INIZCTEOSA-N
MW385.51 g/mol
LogP3.07
Rot. Bonds6

About 1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea

1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea (PubChem CID 125444228) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea.

Molecular Properties

Compound Name1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea
PubChem CID125444228
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea
SMILESCCN1CCC(N(C)C(=O)N[C@@H](C)c2cnn(-c3ccccc3OC)c2)CC1
InChIInChI=1S/C21H31N5O2/c1-5-25-12-10-18(11-13-25)24(3)21(27)23-16(2)17-14-22-26(15-17)19-8-6-7-9-20(19)28-4/h6-9,14-16,18H,5,10-13H2,1-4H3,(H,23,27)/t16-/m0/s1
InChIKeyWDCFKDJMSDETRG-INIZCTEOSA-N
XLogP3.07
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 125444856
3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methyl-1-[(3-methyloxetan-3-yl)methyl]urea
CID 125436564
1-cyclobutyl-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea
CID 125443355
1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea
CID 125445589
2-cyclopropyl-N-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97122212
N-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-3-(5-methyltetrazol-1-yl)propanamide
CID 125165825
1-cyclopropyl-3-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 125439921
3-[1-(2-methoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 75459929
N-[1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 131939708
N-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-4-methoxypiperidine-1-carboxamide
CID 122570470
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
CID 118792786
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea
CID 125439129

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea?
The IUPAC name of 1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea (CID 125444228) is 1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea.
What is the SMILES notation for 1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea?
The canonical SMILES for 1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea is CCN1CCC(N(C)C(=O)N[C@@H](C)c2cnn(-c3ccccc3OC)c2)CC1.
What is the InChIKey of 1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea?
The InChIKey is WDCFKDJMSDETRG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-5-25-12-10-18(11-13-25)24(3)21(27)23-16(2)17-14-22-26(15-17)19-8-6-7-9-20(19)28-4/h6-9,14-16,18H,5,10-13H2,1-4H3,(H,23,27)/t16-/m0/s1.
What are the key properties of 1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea?
1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea has a molecular weight of 385.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea is sourced from PubChem (CID 125444228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).