1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea

C16H21N5O2 — CID 71984813

IUPAC1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea
SMILESCN(Cc1ccncc1)C(=O)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C16H21N5O2/c1-20(10-13-4-6-17-7-5-13)16(22)19-14-9-18-21(11-14)12-15-3-2-8-23-15/h4-7,9,11,15H,2-3,8,10,12H2,1H3,(H,19,22)
InChIKeyLYICYUROIVSXQH-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.12
Rot. Bonds5

About 1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea

1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea (PubChem CID 71984813) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea
PubChem CID71984813
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea
SMILESCN(Cc1ccncc1)C(=O)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C16H21N5O2/c1-20(10-13-4-6-17-7-5-13)16(22)19-14-9-18-21(11-14)12-15-3-2-8-23-15/h4-7,9,11,15H,2-3,8,10,12H2,1H3,(H,19,22)
InChIKeyLYICYUROIVSXQH-UHFFFAOYSA-N
XLogP2.12
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea (CID 71984813) is 1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea is CN(Cc1ccncc1)C(=O)Nc1cnn(CC2CCCO2)c1.
What is the InChIKey of 1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea?
The InChIKey is LYICYUROIVSXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-20(10-13-4-6-17-7-5-13)16(22)19-14-9-18-21(11-14)12-15-3-2-8-23-15/h4-7,9,11,15H,2-3,8,10,12H2,1H3,(H,19,22).
What are the key properties of 1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea?
1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea has a molecular weight of 315.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 71984813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).