1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea

C21H31N5O2 — CID 119045608

IUPAC1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea
SMILESCc1cn(C(C)c2ccccc2)nc1NC(=O)NCC1CCN(CCO)CC1
InChIInChI=1S/C21H31N5O2/c1-16-15-26(17(2)19-6-4-3-5-7-19)24-20(16)23-21(28)22-14-18-8-10-25(11-9-18)12-13-27/h3-7,15,17-18,27H,8-14H2,1-2H3,(H2,22,23,24,28)
InChIKeyNELHJLOFWZIUAQ-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.63
Rot. Bonds7

About 1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea

1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea (PubChem CID 119045608) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea
PubChem CID119045608
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea
SMILESCc1cn(C(C)c2ccccc2)nc1NC(=O)NCC1CCN(CCO)CC1
InChIInChI=1S/C21H31N5O2/c1-16-15-26(17(2)19-6-4-3-5-7-19)24-20(16)23-21(28)22-14-18-8-10-25(11-9-18)12-13-27/h3-7,15,17-18,27H,8-14H2,1-2H3,(H2,22,23,24,28)
InChIKeyNELHJLOFWZIUAQ-UHFFFAOYSA-N
XLogP2.63
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea (CID 119045608) is 1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea is Cc1cn(C(C)c2ccccc2)nc1NC(=O)NCC1CCN(CCO)CC1.
What is the InChIKey of 1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea?
The InChIKey is NELHJLOFWZIUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-16-15-26(17(2)19-6-4-3-5-7-19)24-20(16)23-21(28)22-14-18-8-10-25(11-9-18)12-13-27/h3-7,15,17-18,27H,8-14H2,1-2H3,(H2,22,23,24,28).
What are the key properties of 1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea?
1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea has a molecular weight of 385.51 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 119045608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).