1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea

C17H29N5O2 — CID 97080822

IUPAC1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea
SMILESCC(=O)N1CC[C@H](CN(C)C(=O)Nc2ccn(CCC(C)C)n2)C1
InChIInChI=1S/C17H29N5O2/c1-13(2)5-9-22-10-7-16(19-22)18-17(24)20(4)11-15-6-8-21(12-15)14(3)23/h7,10,13,15H,5-6,8-9,11-12H2,1-4H3,(H,18,19,24)/t15-/m1/s1
InChIKeyWDAJEFDLPUXEPQ-OAHLLOKOSA-N
MW335.45 g/mol
LogP2.26
Rot. Bonds6

About 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea

1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea (PubChem CID 97080822) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea
PubChem CID97080822
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea
SMILESCC(=O)N1CC[C@H](CN(C)C(=O)Nc2ccn(CCC(C)C)n2)C1
InChIInChI=1S/C17H29N5O2/c1-13(2)5-9-22-10-7-16(19-22)18-17(24)20(4)11-15-6-8-21(12-15)14(3)23/h7,10,13,15H,5-6,8-9,11-12H2,1-4H3,(H,18,19,24)/t15-/m1/s1
InChIKeyWDAJEFDLPUXEPQ-OAHLLOKOSA-N
XLogP2.26
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea?
The IUPAC name of 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea (CID 97080822) is 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea is CC(=O)N1CC[C@H](CN(C)C(=O)Nc2ccn(CCC(C)C)n2)C1.
What is the InChIKey of 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea?
The InChIKey is WDAJEFDLPUXEPQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-13(2)5-9-22-10-7-16(19-22)18-17(24)20(4)11-15-6-8-21(12-15)14(3)23/h7,10,13,15H,5-6,8-9,11-12H2,1-4H3,(H,18,19,24)/t15-/m1/s1.
What are the key properties of 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea?
1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea has a molecular weight of 335.45 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-1-methyl-3-[1-(3-methylbutyl)pyrazol-3-yl]urea is sourced from PubChem (CID 97080822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).