1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

C24H30N6O — CID 167985630

IUPAC1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
SMILESCC(C)c1cc(NC(=O)NCc2cccnc2N2CCCC2)n(Cc2ccccc2)n1
InChIInChI=1S/C24H30N6O/c1-18(2)21-15-22(30(28-21)17-19-9-4-3-5-10-19)27-24(31)26-16-20-11-8-12-25-23(20)29-13-6-7-14-29/h3-5,8-12,15,18H,6-7,13-14,16-17H2,1-2H3,(H2,26,27,31)
InChIKeyNRLIJOPEPFAAPT-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.37
Rot. Bonds7

About 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (PubChem CID 167985630) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
PubChem CID167985630
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
SMILESCC(C)c1cc(NC(=O)NCc2cccnc2N2CCCC2)n(Cc2ccccc2)n1
InChIInChI=1S/C24H30N6O/c1-18(2)21-15-22(30(28-21)17-19-9-4-3-5-10-19)27-24(31)26-16-20-11-8-12-25-23(20)29-13-6-7-14-29/h3-5,8-12,15,18H,6-7,13-14,16-17H2,1-2H3,(H2,26,27,31)
InChIKeyNRLIJOPEPFAAPT-UHFFFAOYSA-N
XLogP4.37
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (CID 167985630) is 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is CC(C)c1cc(NC(=O)NCc2cccnc2N2CCCC2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The InChIKey is NRLIJOPEPFAAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-18(2)21-15-22(30(28-21)17-19-9-4-3-5-10-19)27-24(31)26-16-20-11-8-12-25-23(20)29-13-6-7-14-29/h3-5,8-12,15,18H,6-7,13-14,16-17H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 418.55 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 167985630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).