3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea

C17H30ClN5O — CID 72890736

IUPAC3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
SMILESCCc1nn(C)c(Cl)c1CN1C[C@@H](NC(=O)N(C)C)[C@H](C(C)C)C1
InChIInChI=1S/C17H30ClN5O/c1-7-14-13(16(18)22(6)20-14)9-23-8-12(11(2)3)15(10-23)19-17(24)21(4)5/h11-12,15H,7-10H2,1-6H3,(H,19,24)/t12-,15+/m0/s1
InChIKeyZJJJWGWKBWMYNC-SWLSCSKDSA-N
MW355.91 g/mol
LogP2.36
Rot. Bonds5

About 3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea

3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea (PubChem CID 72890736) has the molecular formula C17H30ClN5O and a molecular weight of 355.91 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
PubChem CID72890736
Molecular FormulaC17H30ClN5O
Molecular Weight355.91 g/mol
Exact Mass355.21
IUPAC Name3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
SMILESCCc1nn(C)c(Cl)c1CN1C[C@@H](NC(=O)N(C)C)[C@H](C(C)C)C1
InChIInChI=1S/C17H30ClN5O/c1-7-14-13(16(18)22(6)20-14)9-23-8-12(11(2)3)15(10-23)19-17(24)21(4)5/h11-12,15H,7-10H2,1-6H3,(H,19,24)/t12-,15+/m0/s1
InChIKeyZJJJWGWKBWMYNC-SWLSCSKDSA-N
XLogP2.36
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea with MolForge

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Related Compounds

CID 72140968
CID 72140968
CID 72141614
CID 72141614
CID 72141615
CID 72141615
CID 72887646
CID 72887646
CID 71756122
CID 71756122
CID 86782118
CID 86782118
CID 56747299
CID 56747299
CID 71878563
CID 71878563
CID 53585776
CID 53585776
CID 53609739
CID 53609739
CID 56752519
CID 56752519
CID 56756726
CID 56756726

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea (CID 72890736) is 3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea is CCc1nn(C)c(Cl)c1CN1C[C@@H](NC(=O)N(C)C)[C@H](C(C)C)C1.
What is the InChIKey of 3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The InChIKey is ZJJJWGWKBWMYNC-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H30ClN5O/c1-7-14-13(16(18)22(6)20-14)9-23-8-12(11(2)3)15(10-23)19-17(24)21(4)5/h11-12,15H,7-10H2,1-6H3,(H,19,24)/t12-,15+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea has a molecular weight of 355.91 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 72890736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).