N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide

C19H19ClN4O2 — CID 163379107

IUPACN-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)cn1
InChIInChI=1S/C19H19ClN4O2/c1-24-10-12(9-21-24)17(25)22-14-7-19(8-14)5-11(6-19)18-23-15-4-13(20)2-3-16(15)26-18/h2-4,9-11,14H,5-8H2,1H3,(H,22,25)
InChIKeyCXWSBUUKUPTUQY-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.67
Rot. Bonds3

About N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 163379107) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide
PubChem CID163379107
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC NameN-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)cn1
InChIInChI=1S/C19H19ClN4O2/c1-24-10-12(9-21-24)17(25)22-14-7-19(8-14)5-11(6-19)18-23-15-4-13(20)2-3-16(15)26-18/h2-4,9-11,14H,5-8H2,1H3,(H,22,25)
InChIKeyCXWSBUUKUPTUQY-UHFFFAOYSA-N
XLogP3.67
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide (CID 163379107) is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)cn1.
What is the InChIKey of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is CXWSBUUKUPTUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-24-10-12(9-21-24)17(25)22-14-7-19(8-14)5-11(6-19)18-23-15-4-13(20)2-3-16(15)26-18/h2-4,9-11,14H,5-8H2,1H3,(H,22,25).
What are the key properties of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide?
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 370.84 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 163379107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).