(2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine

C28H28ClN5O2 — CID 95337841

IUPAC(2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine
SMILESCc1cc(C)n([C@@H](CCl)CN(Cc2ncc(-c3ccccc3)o2)Cc2ncc(-c3ccccc3)o2)n1
InChIInChI=1S/C28H28ClN5O2/c1-20-13-21(2)34(32-20)24(14-29)17-33(18-27-30-15-25(35-27)22-9-5-3-6-10-22)19-28-31-16-26(36-28)23-11-7-4-8-12-23/h3-13,15-16,24H,14,17-19H2,1-2H3/t24-/m0/s1
InChIKeyYVPROUSVMYZKSA-DEOSSOPVSA-N
MW502.02 g/mol
LogP6.29
Rot. Bonds10

About (2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine

(2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine (PubChem CID 95337841) has the molecular formula C28H28ClN5O2 and a molecular weight of 502.02 g/mol. Its IUPAC name is (2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name(2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine
PubChem CID95337841
Molecular FormulaC28H28ClN5O2
Molecular Weight502.02 g/mol
Exact Mass501.19
IUPAC Name(2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine
SMILESCc1cc(C)n([C@@H](CCl)CN(Cc2ncc(-c3ccccc3)o2)Cc2ncc(-c3ccccc3)o2)n1
InChIInChI=1S/C28H28ClN5O2/c1-20-13-21(2)34(32-20)24(14-29)17-33(18-27-30-15-25(35-27)22-9-5-3-6-10-22)19-28-31-16-26(36-28)23-11-7-4-8-12-23/h3-13,15-16,24H,14,17-19H2,1-2H3/t24-/m0/s1
InChIKeyYVPROUSVMYZKSA-DEOSSOPVSA-N
XLogP6.29
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.02
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine?
The IUPAC name of (2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine (CID 95337841) is (2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for (2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for (2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine is Cc1cc(C)n([C@@H](CCl)CN(Cc2ncc(-c3ccccc3)o2)Cc2ncc(-c3ccccc3)o2)n1.
What is the InChIKey of (2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine?
The InChIKey is YVPROUSVMYZKSA-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28ClN5O2/c1-20-13-21(2)34(32-20)24(14-29)17-33(18-27-30-15-25(35-27)22-9-5-3-6-10-22)19-28-31-16-26(36-28)23-11-7-4-8-12-23/h3-13,15-16,24H,14,17-19H2,1-2H3/t24-/m0/s1.
What are the key properties of (2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine?
(2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine has a molecular weight of 502.02 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-chloro-2-(3,5-dimethylpyrazol-1-yl)-N,N-bis[(5-phenyl-1,3-oxazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 95337841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).