6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one

C20H19ClN4O2 — CID 67062629

IUPAC6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one
SMILESN[C@@H](CCn1cc(-c2ccc3[nH]c(=O)oc3c2)cn1)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN4O2/c21-16-4-1-13(2-5-16)9-17(22)7-8-25-12-15(11-23-25)14-3-6-18-19(10-14)27-20(26)24-18/h1-6,10-12,17H,7-9,22H2,(H,24,26)/t17-/m0/s1
InChIKeyAXQNSZJGWZLRJH-KRWDZBQOSA-N
MW382.85 g/mol
LogP3.60
Rot. Bonds6

About 6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one

6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 67062629) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one
PubChem CID67062629
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one
SMILESN[C@@H](CCn1cc(-c2ccc3[nH]c(=O)oc3c2)cn1)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN4O2/c21-16-4-1-13(2-5-16)9-17(22)7-8-25-12-15(11-23-25)14-3-6-18-19(10-14)27-20(26)24-18/h1-6,10-12,17H,7-9,22H2,(H,24,26)/t17-/m0/s1
InChIKeyAXQNSZJGWZLRJH-KRWDZBQOSA-N
XLogP3.60
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one (CID 67062629) is 6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one is N[C@@H](CCn1cc(-c2ccc3[nH]c(=O)oc3c2)cn1)Cc1ccc(Cl)cc1.
What is the InChIKey of 6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is AXQNSZJGWZLRJH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c21-16-4-1-13(2-5-16)9-17(22)7-8-25-12-15(11-23-25)14-3-6-18-19(10-14)27-20(26)24-18/h1-6,10-12,17H,7-9,22H2,(H,24,26)/t17-/m0/s1.
What are the key properties of 6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one?
6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 382.85 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(3R)-3-amino-4-(4-chlorophenyl)butyl]pyrazol-4-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 67062629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).