[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid

C21H19ClN4O4 — CID 67532614

IUPAC[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](CCn1cc(-c2ccc3[nH]c(=O)oc3c2)cn1)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O4/c22-16-4-1-13(2-5-16)9-17(24-20(27)28)7-8-26-12-15(11-23-26)14-3-6-18-19(10-14)30-21(29)25-18/h1-6,10-12,17,24H,7-9H2,(H,25,29)(H,27,28)/t17-/m1/s1
InChIKeyZAMRNOQIXQEPAT-QGZVFWFLSA-N
MW426.86 g/mol
LogP3.91
Rot. Bonds7

About [(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid

[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid (PubChem CID 67532614) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid
PubChem CID67532614
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](CCn1cc(-c2ccc3[nH]c(=O)oc3c2)cn1)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O4/c22-16-4-1-13(2-5-16)9-17(24-20(27)28)7-8-26-12-15(11-23-26)14-3-6-18-19(10-14)30-21(29)25-18/h1-6,10-12,17,24H,7-9H2,(H,25,29)(H,27,28)/t17-/m1/s1
InChIKeyZAMRNOQIXQEPAT-QGZVFWFLSA-N
XLogP3.91
TPSA113.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid (CID 67532614) is [(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid is O=C(O)N[C@H](CCn1cc(-c2ccc3[nH]c(=O)oc3c2)cn1)Cc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid?
The InChIKey is ZAMRNOQIXQEPAT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c22-16-4-1-13(2-5-16)9-17(24-20(27)28)7-8-26-12-15(11-23-26)14-3-6-18-19(10-14)30-21(29)25-18/h1-6,10-12,17,24H,7-9H2,(H,25,29)(H,27,28)/t17-/m1/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid?
[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid has a molecular weight of 426.86 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrazol-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67532614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).