1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea

C22H31N5O2 — CID 164639040

IUPAC1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea
SMILESCCCc1c(NC(=O)NC[C@H]2CCC3(CCCC3)O2)cnn1-c1cc(C)ccn1
InChIInChI=1S/C22H31N5O2/c1-3-6-19-18(15-25-27(19)20-13-16(2)8-12-23-20)26-21(28)24-14-17-7-11-22(29-17)9-4-5-10-22/h8,12-13,15,17H,3-7,9-11,14H2,1-2H3,(H2,24,26,28)/t17-/m1/s1
InChIKeyDBLVSGDFQARPBV-QGZVFWFLSA-N
MW397.52 g/mol
LogP4.14
Rot. Bonds6

About 1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea

1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea (PubChem CID 164639040) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea
PubChem CID164639040
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea
SMILESCCCc1c(NC(=O)NC[C@H]2CCC3(CCCC3)O2)cnn1-c1cc(C)ccn1
InChIInChI=1S/C22H31N5O2/c1-3-6-19-18(15-25-27(19)20-13-16(2)8-12-23-20)26-21(28)24-14-17-7-11-22(29-17)9-4-5-10-22/h8,12-13,15,17H,3-7,9-11,14H2,1-2H3,(H2,24,26,28)/t17-/m1/s1
InChIKeyDBLVSGDFQARPBV-QGZVFWFLSA-N
XLogP4.14
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea?
The IUPAC name of 1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea (CID 164639040) is 1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea.
What is the SMILES notation for 1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea?
The canonical SMILES for 1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea is CCCc1c(NC(=O)NC[C@H]2CCC3(CCCC3)O2)cnn1-c1cc(C)ccn1.
What is the InChIKey of 1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea?
The InChIKey is DBLVSGDFQARPBV-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-3-6-19-18(15-25-27(19)20-13-16(2)8-12-23-20)26-21(28)24-14-17-7-11-22(29-17)9-4-5-10-22/h8,12-13,15,17H,3-7,9-11,14H2,1-2H3,(H2,24,26,28)/t17-/m1/s1.
What are the key properties of 1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea?
1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea has a molecular weight of 397.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea is sourced from PubChem (CID 164639040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).