(2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine

C14H13ClF3N5O2 — CID 144772535

IUPAC(2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine
SMILESC[C@@H](CN)Nc1nc2c(OC(F)(F)F)c(Cl)cc(-n3cccn3)c2o1
InChIInChI=1S/C14H13ClF3N5O2/c1-7(6-19)21-13-22-10-11(25-14(16,17)18)8(15)5-9(12(10)24-13)23-4-2-3-20-23/h2-5,7H,6,19H2,1H3,(H,21,22)/t7-/m0/s1
InChIKeyDMTOJZTWBIBSMP-ZETCQYMHSA-N
MW375.74 g/mol
LogP3.32
Rot. Bonds5

About (2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine

(2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine (PubChem CID 144772535) has the molecular formula C14H13ClF3N5O2 and a molecular weight of 375.74 g/mol. Its IUPAC name is (2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine
PubChem CID144772535
Molecular FormulaC14H13ClF3N5O2
Molecular Weight375.74 g/mol
Exact Mass375.07
IUPAC Name(2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine
SMILESC[C@@H](CN)Nc1nc2c(OC(F)(F)F)c(Cl)cc(-n3cccn3)c2o1
InChIInChI=1S/C14H13ClF3N5O2/c1-7(6-19)21-13-22-10-11(25-14(16,17)18)8(15)5-9(12(10)24-13)23-4-2-3-20-23/h2-5,7H,6,19H2,1H3,(H,21,22)/t7-/m0/s1
InChIKeyDMTOJZTWBIBSMP-ZETCQYMHSA-N
XLogP3.32
TPSA91.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.74
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine?
The IUPAC name of (2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine (CID 144772535) is (2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine is C[C@@H](CN)Nc1nc2c(OC(F)(F)F)c(Cl)cc(-n3cccn3)c2o1.
What is the InChIKey of (2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine?
The InChIKey is DMTOJZTWBIBSMP-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13ClF3N5O2/c1-7(6-19)21-13-22-10-11(25-14(16,17)18)8(15)5-9(12(10)24-13)23-4-2-3-20-23/h2-5,7H,6,19H2,1H3,(H,21,22)/t7-/m0/s1.
What are the key properties of (2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine?
(2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine has a molecular weight of 375.74 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[5-chloro-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]propane-1,2-diamine is sourced from PubChem (CID 144772535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).