1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea

C18H31N5O — CID 129358798

IUPAC1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCC[C@H](C)n1ncc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)N3C)c1C
InChIInChI=1S/C18H31N5O/c1-5-12(2)23-13(3)17(11-19-23)21-18(24)20-14-9-15-7-6-8-16(10-14)22(15)4/h11-12,14-16H,5-10H2,1-4H3,(H2,20,21,24)/t12-,14?,15-,16+/m0/s1
InChIKeyVNEACOCNSYRALB-WWTUQBGBSA-N
MW333.48 g/mol
LogP3.30
Rot. Bonds4

About 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 129358798) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID129358798
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCC[C@H](C)n1ncc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)N3C)c1C
InChIInChI=1S/C18H31N5O/c1-5-12(2)23-13(3)17(11-19-23)21-18(24)20-14-9-15-7-6-8-16(10-14)22(15)4/h11-12,14-16H,5-10H2,1-4H3,(H2,20,21,24)/t12-,14?,15-,16+/m0/s1
InChIKeyVNEACOCNSYRALB-WWTUQBGBSA-N
XLogP3.30
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea
CID 129358097
1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea
CID 129359337
N-(1-butan-2-yl-5-methylpyrazol-4-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 167970299
1-(1-hydroxypropan-2-yl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 111508639
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide
CID 107031276
(2R)-N-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 129358763
1-(4-methylphenyl)-3-[(1S,5S)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 50903525
[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 70078455
3-amino-2-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propanamide
CID 65471987
4-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 139083931
1-(4-hydroxy-2-methylbutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 111508663
2-amino-2-cyclobutyl-N-(1-cyclopentyl-5-methylpyrazol-4-yl)acetamide
CID 128877145

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 129358798) is 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is CC[C@H](C)n1ncc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)N3C)c1C.
What is the InChIKey of 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is VNEACOCNSYRALB-WWTUQBGBSA-N. The full InChI is InChI=1S/C18H31N5O/c1-5-12(2)23-13(3)17(11-19-23)21-18(24)20-14-9-15-7-6-8-16(10-14)22(15)4/h11-12,14-16H,5-10H2,1-4H3,(H2,20,21,24)/t12-,14?,15-,16+/m0/s1.
What are the key properties of 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 333.48 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 129358798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).